2303-01-7

间甲酚紫(2303-01-7)质谱(MS)

分子式:C21H18O5S

分子量: 382.43

InChI:InChI=1S/C21H18O5S/c1-13-11-15(22)7-9-17(13)21(18-10-8-16(23)12-14(18)2)19-5-3-4-6-20(19)27(24,25)26-21/h3-12,22-23H,1-2H3

InChIKey: OLQIKGSZDTXODA-UHFFFAOYSA-N

Smiles:S1(=O)(=O)C2=CC=CC=C2C(C2=CC=C(O)C=C2C)(C2=CC=C(O)C=C2C)O1

IR1

IR2

Mass

MS-NW-1908          
m-cresol purple
C21H18O5S           (Mass of molecular ion:    382)

   Source Temperature: 240 °C
   Sample Temperature: 290 °C
   Direct, 75 eV

      15.0       1.6
      16.0       1.1
      17.0       6.2
      18.0      26.8
      20.0       1.3
      26.0       1.1
      27.0       7.5
      28.0      12.9
      29.0       2.3
      32.0       3.1
      37.0       1.1
      38.0       2.7
      39.0      14.6
      40.0       2.1
      41.0       5.3
      42.0       1.0
      43.0       4.1
      44.0       6.1
      48.0      24.7
      50.0       5.0
      51.0      10.7
      52.0       4.2
      53.0       5.9
      54.0       2.2
      55.0       8.7
      56.0       1.0
      57.0       2.1
      62.0       2.7
      63.0       7.7
      64.0      49.0
      65.0       3.9
      66.0       2.5
      67.0       2.4
      68.0       1.2
      69.0       3.2
      71.0       1.1
      74.0       2.9
      75.0       4.4
      76.0       4.8
      77.0      21.5
      78.0       5.4
      79.0      14.1
      80.0       6.4
      81.0       2.2
      81.5       1.3
      82.0       1.8
      82.5       1.2
      83.0       1.7
      84.0       1.1
      86.0       1.4
      87.0       3.3
      88.0       4.7
      89.0       5.1
      90.0       5.2
      91.0       6.0
      92.0       1.1
      93.0       1.2
      93.5       2.2
      94.0       2.8
      94.5       5.4
      95.0       2.4
      97.0       1.2
      98.0       1.6
      99.0       1.7
     100.0       5.1
     100.5       2.2
     101.0      11.8
     101.5       2.3
     102.0       2.1
     103.0       1.5
     104.0       1.8
     105.0       3.0
     105.5       1.3
     106.0       2.5
     106.5       6.5
     107.0      45.2
     107.5       4.3
     108.0      45.6
     109.0       5.9
     110.0       1.1
     111.0       1.2
     112.0       3.6
     112.5       2.7
     113.0      15.9
     113.5       4.7
     114.0       5.1
     114.5       1.7
     115.0       6.6
     115.5       3.8
     116.0       2.9
     117.0       1.0
     118.0       1.4
     118.5       4.4
     119.0       7.8
     119.5      12.5
     120.0       6.5
     120.5       1.7
     121.0       7.7
     121.5       1.6
     122.0       7.2
     122.5       1.9
     123.0       3.2
     125.0       3.6
     125.5       1.7
     126.0       6.7
     126.5       1.6
     127.0       4.4
     127.5       5.2
     128.0       8.3
     128.5       3.4
     129.0       4.6
     129.5       1.8
     131.0       1.9
     132.0       1.1
     133.0       1.4
     133.5       1.1
     134.0       6.1
     134.5       3.1
     135.0      13.8
     135.5       1.4
     136.0       4.9
     136.5       1.1
     137.0       1.8
     139.0       4.7
     140.0       1.4
     141.0       3.6
     142.0       4.0
     142.5       4.1
     143.0       3.6
     143.5       2.6
     144.0       1.5
     145.0       1.1
     149.0       1.7
     150.0       5.7
     150.5       1.1
     151.0       9.2
     151.5       1.3
     152.0      11.5
     153.0       4.4
     154.0       1.1
     155.0       2.0
     157.0       1.1
     162.0       1.0
     163.0       4.5
     164.0       3.4
     165.0      26.4
     166.0      11.6
     167.0       5.2
     168.0       2.1
     169.0       1.0
     174.0       1.4
     175.0       1.5
     176.0       4.0
     177.0       3.6
     178.0       3.8
     179.0       2.1
     181.0      11.5
     182.0       7.2
     183.0       1.9
     187.0       3.0
     188.0       2.1
     189.0       9.2
     190.0       3.1
     191.0       1.9
     193.0       1.6
     194.0      28.2
     195.0      43.4
     196.0       9.2
     197.0       3.5
     198.0       1.3
     199.0       1.2
     200.0       5.1
     201.0       4.3
     202.0      15.1
     203.0       5.9
     204.0       1.4
     205.0       1.5
     207.0       1.0
     208.0       1.0
     209.0       1.4
     210.0       6.0
     211.0       4.9
     212.0       1.7
     213.0       7.3
     214.0       3.1
     215.0      13.8
     216.0       4.9
     217.0       2.1
     218.0       4.7
     219.0       3.2
     220.0       1.0
     224.0       3.3
     225.0       7.0
     226.0      16.9
     227.0      11.3
     228.0      10.2
     229.0       8.9
     230.0       2.9
     231.0      13.2
     232.0       6.0
     233.0       3.6
     234.0       1.3
     237.0       2.9
     238.0       2.0
     239.0      18.8
     240.0       8.0
     241.0       7.2
     242.0       6.3
     243.0       5.6
     244.0      12.5
     245.0       9.5
     246.0       3.4
     247.0       1.7
     248.0       1.0
     250.0       2.2
     251.0       1.9
     252.0       4.8
     253.0       4.3
     254.0       2.1
     255.0      17.3
     256.0      11.2
     257.0      28.2
     258.0      14.1
     259.0      19.1
     260.0       4.7
     261.0       3.6
     266.0       1.0
     267.0       1.7
     268.0       7.4
     269.0       9.8
     270.0       5.2
     271.0      15.3
     272.0      42.7
     273.0      16.2
     274.0       9.4
     275.0       6.6
     276.0       4.0
     277.0       1.2
     281.0       1.8
     282.0       1.7
     283.0       3.6
     284.0       7.4
     285.0      18.4
     286.0      13.3
     287.0      98.8
     288.0      22.7
     289.0       3.8
     297.0       1.8
     298.0       6.0
     299.0       9.8
     300.0      84.8
     301.0      43.3
     302.0     100.0
     303.0      29.1
     304.0       4.6
     314.0       1.4
     315.0       1.1
     316.0       2.4
     317.0       1.9
     318.0       1.3
     367.0       8.1
     368.0       2.1
     369.0       1.0
     380.0       1.3
     381.0       1.0
     382.0      10.2
     383.0       2.6
     384.0       1.4

KBr disc