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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

  • 图谱
    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

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

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KBr disk

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