50892-23-4

匹立尼酸(50892-23-4)质谱(MS)

分子式:C14H14ClN3O2S

分子量: 323.8

InChI:InChI=1S/C14H14ClN3O2S/c1-8-4-3-5-10(9(8)2)16-12-6-11(15)17-14(18-12)21-7-13(19)20/h3-6H,7H2,1-2H3,(H,19,20)(H,16,17,18)

InChIKey: SZRPDCCEHVWOJX-UHFFFAOYSA-N

Smiles:C(O)(=O)CSC1=NC(NC2=CC=CC(C)=C2C)=CC(Cl)=N1

Mass

MS-IW-4918          
(4-chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid
C14H14ClN3O2S       (Mass of molecular ion:    323)

   Source Temperature: 180 °C
   Sample Temperature: 180 °C
   Direct, 75 eV

      17.0       1.0
      18.0       5.0
      27.0       2.5
      28.0       1.7
      35.0       1.2
      36.0       7.9
      38.0       2.5
      39.0       3.9
      41.0       1.4
      42.0       1.2
      43.0       1.5
      44.0       3.9
      45.0       2.7
      46.0       1.7
      47.0       1.1
      51.0       3.6
      52.0       1.9
      53.0       2.4
      63.0       1.9
      64.0       1.0
      65.0       3.8
      70.0       1.1
      77.0      16.5
      78.0       4.3
      79.0       9.1
      89.0       1.7
      90.0       1.1
      91.0       6.3
      92.0       2.0
      93.0       1.2
     102.0       2.0
     103.0       8.0
     104.0       2.9
     105.0       8.7
     106.0       5.8
     107.0       1.2
     109.0       2.3
     115.0       2.7
     116.0       2.2
     117.0       2.4
     118.0       2.3
     119.0       1.5
     120.0       4.9
     120.5       1.7
     121.0       1.6
     128.0       1.5
     129.0       1.4
     130.0       4.2
     131.0       3.8
     132.0       1.7
     138.5       3.4
     139.0       1.0
     139.5       1.6
     140.0       1.5
     142.0       4.3
     143.0       3.7
     144.0       9.0
     145.0       5.3
     154.0       1.1
     155.0       3.9
     156.0       2.8
     157.0       1.4
     162.0       2.4
     168.0       1.6
     169.0      10.7
     170.0       6.8
     171.0       7.3
     172.0       2.2
     178.0       1.6
     180.0       1.6
     181.0       1.1
     182.0       1.7
     183.0       2.5
     184.0       1.9
     185.0       2.0
     196.0       2.5
     197.0       2.4
     198.0       6.6
     199.0       1.3
     201.0       4.1
     202.0       1.1
     203.0       1.6
     205.0       1.6
     207.0       1.2
     214.0       1.0
     216.0       1.4
     217.0       2.0
     218.0       6.7
     219.0       2.9
     220.0       2.3
     226.0       1.5
     228.0      14.5
     229.0       2.8
     230.0       3.3
     231.0       1.6
     232.0      11.1
     233.0       4.6
     234.0       4.4
     235.0       1.6
     240.0       1.0
     242.0       1.8
     244.0       3.5
     245.0       1.8
     246.0      17.1
     247.0       3.1
     248.0       6.5
     249.0       2.1
     250.0       1.9
     262.0       2.9
     263.0       1.8
     264.0     100.0
     265.0      15.6
     266.0      37.2
     267.0       5.6
     268.0       2.0
     269.0       1.2
     270.0       1.3
     272.0       1.8
     274.0       1.1
     276.0       2.3
     277.0       2.8
     278.0       8.1
     279.0       9.1
     280.0       4.2
     281.0       3.2
     287.0       2.4
     288.0       1.1
     305.0       7.8
     306.0       2.0
     307.0       3.2
     308.0       1.3
     322.0       1.9
     323.0      20.2
     324.0       4.3
     325.0       7.9
     326.0       1.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₄ H₁₄ Cl N₃ O₂ S	0.040 g : 0.5 ml DMSO-d₆
(4-chloro-6-(2,3-xylidino)-2-pyrimidinylthio)acetic acid

    Assign.     Shift(ppm)

      A            10.7
      B             9.49
      C          7.13 to 7.10
      D             6.2
      E             3.840
      F             2.276
      G             2.076

     Hz     ppm     Int.

   5085.98  12.727     59
   3791.91   9.489     61
   2851.54   7.136    159
   2848.97   7.129    130
   2844.94   7.119    213
   2838.16   7.102    138
   2830.29   7.082     28
   2829.92   7.081     28
   1535.12   3.842    188
    910.15   2.278    929
    829.74   2.077   1000

in DMSO-d6