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13205-48-6

4-甲硫基苯甲酸(13205-48-6)质谱(MS)

产品名称:4-甲硫基苯甲酸

CAS:13205-48-6

分子式:C8H8O2S

分子量: 168.21

InChI:InChI=1S/C8H8O2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,9,10)

InChIKey: KWHCPERWLHBLOT-UHFFFAOYSA-N

Smiles:C(O)(=O)C1=CC=C(SC)C=C1

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    Mass

    MS-IW-0570          
    p-(methylthio)benzoic acid
    C8H8O2S             (Mass of molecular ion:    168)
    

       Source Temperature: 180 °C
       Sample Temperature: 110 °C
       Direct, 75 eV
    

          18.0       2.1
          39.0       3.3
          45.0      15.5
          46.0       1.9
          47.0       2.0
          50.0       4.1
          51.0       3.3
          53.0       1.3
          58.0       1.5
          63.0       3.7
          65.0       5.2
          69.0       4.7
          70.0       2.6
          74.0       1.9
          75.0       2.3
          76.0       1.9
          77.0       5.2
          78.0       1.3
          79.0       5.3
          81.0       1.2
          82.0       2.4
          91.0       1.3
          97.0       1.7
         105.0       3.8
         107.0       2.1
         108.0       5.8
         109.0       2.4
         121.0       1.6
         122.0       1.8
         123.0      12.6
         124.0       1.2
         125.0       5.1
         135.0       5.6
         136.0       1.2
         137.0       1.2
         151.0      41.7
         152.0       4.1
         153.0       4.2
         168.0     100.0
         169.0       9.8
         170.0       5.3
    

in DMSO-d6

90 MHz in DMSO-d6

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    1H NMR 89.56 MHz
    C8 H8 O2 S 0.038 g : 0.5 ml DMSO-d6
    p-(methylthio)benzoic acid
    ChemicalStructure
        Assign.     Shift(ppm)
    A 12.9 B 7.880 C 7.355 D 2.534

         Hz     ppm     Int.
    

       1151.07  12.853     27
        712.70   7.958     35
        710.74   7.936    172
        708.79   7.915     63
        704.00   7.861     80
        702.05   7.839    240
        700.10   7.818     44
        664.45   7.420     48
        662.40   7.397    233
        660.45   7.375     72
        655.66   7.321     64
        653.71   7.300    162
        651.66   7.277     28
        227.05   2.536   1000
    

in DMSO-d6

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KBr disc

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nujol mull

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