18046-21-4

氯苯噻乙酸(18046-21-4)质谱(MS)

产品名称:氯苯噻乙酸

CAS:18046-21-4

分子式:C17H12ClNO2S

分子量: 329.8

InChI:InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)

InChIKey: JIEKMACRVQTPRC-UHFFFAOYSA-N

Smiles:S1C(CC(O)=O)=C(C2=CC=C(Cl)C=C2)N=C1C1=CC=CC=C1

¹HNMR

¹³CNMR

IR1

Mass

MS-KW-0434          
4-(p-chlorophenyl)-2-phenyl-5-thiazoleacetic acid
C17H12ClNO2S        (Mass of molecular ion:    329)

   Source Temperature: 200 °C
   Sample Temperature: 170 °C
   Direct, 75 eV

      17.0       2.5
      18.0      14.4
      28.0       2.5
      36.0       1.0
      39.0       3.2
      44.0       7.9
      45.0       9.5
      50.0       2.1
      51.0       5.8
      62.0       2.4
      63.0       5.8
      69.0      10.2
      70.0       1.7
      71.0       1.3
      73.0       1.9
      74.0       1.5
      75.0       6.0
      76.0       3.0
      77.0       8.9
      86.0       1.5
      87.0       3.4
      88.0       1.9
      89.0       2.7
      91.0       1.0
      93.0       1.9
      97.0       1.3
      99.0       1.5
     101.0      14.0
     102.0      18.3
     103.0       4.7
     104.0       2.6
     105.0       1.5
     110.0       1.0
     110.5       1.3
     111.0       4.6
     111.5       1.2
     113.0       4.3
     114.0       2.9
     115.0       1.4
     119.0       1.0
     120.0       1.8
     121.0      11.6
     122.0       1.4
     123.0       4.6
     123.5       2.5
     124.0       5.1
     124.5       7.2
     125.0       3.8
     126.0       1.0
     132.0       1.8
     134.0       1.2
     135.0       2.1
     136.0       3.6
     137.0      30.2
     138.0       4.7
     139.0      16.6
     140.0       2.8
     141.0       3.1
     141.5      11.6
     142.0       2.8
     142.5       4.8
     143.0       1.2
     144.0       1.1
     145.0      10.8
     146.0      60.0
     147.0       9.5
     148.0       3.9
     149.0       4.7
     151.0       1.5
     155.0       6.8
     155.5       2.7
     156.0       1.4
     156.5       1.0
     157.0       2.8
     163.0      10.0
     164.0       1.3
     164.5       2.7
     165.0       1.8
     165.5       1.0
     167.0       1.3
     172.0       1.0
     179.0       3.0
     180.0       3.2
     181.0      80.6
     182.0      13.0
     183.0      30.1
     184.0       6.8
     185.0       1.7
     186.0       1.2
     246.0       1.1
     247.0       1.1
     248.0       7.1
     249.0      56.1
     250.0      11.1
     251.0       3.9
     252.0       1.4
     276.0       5.9
     277.0       1.5
     282.0       1.2
     284.0      91.3
     285.0      23.1
     286.0      35.0
     287.0       8.6
     288.0       2.4
     310.0       1.0
     311.0      19.6
     312.0       4.7
     313.0       7.6
     314.0       1.8
     329.0     100.0
     330.0      20.5
     331.0      38.0
     332.0       7.4
     333.0       2.3

400 MHz in DMSO-d6

¹H NMR	399.65 MHz
C₁₇H₁₂ClNO₂S	0.039 g : 0.5 ml DMSO-d₆
4-(p-chlorophenyl)-2-phenyl-5-thiazoleacetic acid

    Assign.     Shift(ppm)

     A          13.0
     B           7.970
     C           7.732
     D           7.577
     E           7.514
     F           4.020

     Hz     ppm     Int.

   5179.93  12.957      8
   3191.53   7.984    314
   3189.15   7.978    219
   3187.31   7.973    145
   3186.58   7.971    146
   3185.67   7.969    152
   3183.65   7.964    375
   3182.00   7.960    309
   3178.89   7.952     31
   3175.41   7.943     13
   3098.29   7.750     76
   3095.73   7.744    516
   3093.71   7.739    179
   3089.13   7.728    208
   3087.12   7.722    681
   3084.55   7.716     85
   3035.09   7.592    106
   3032.71   7.586    697
   3030.51   7.581    200
   3025.93   7.569    186
   3023.92   7.564    525
   3021.35   7.558     65
   3017.14   7.547     58
   3015.31   7.543     50
   3012.93   7.537    112
   3011.46   7.533    100
   3007.98   7.525    314
   3004.69   7.516    210
   3002.12   7.510    508
   3000.66   7.506    549
   2997.72   7.499    117
   2995.71   7.494     66
   2991.13   7.482     20
   2989.30   7.478     20
   1628.83   4.075      6
   1606.85   4.020   1000
   1595.49   3.991      8

in DMSO-d6