515-46-8

Ethyl benzenesulphonate(515-46-8) MS

Product NameEthyl benzenesulphonate

CAS 515-46-8

Molecular FormulaC8H10O3S

Molecular Weight186.23

InChIInChI=1S/C8H10O3S/c1-2-11-12(9,10)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChIKey XDRMBCMMABGNMM-UHFFFAOYSA-N

SmilesC1(S(OCC)(=O)=O)=CC=CC=C1

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Ethyl benzenesulphonate(515-46-8) MS
Mass

MS-NW-5024          
ethyl benzenesulfonate
C8H10O3S            (Mass of molecular ion:    186)

   Source Temperature: 260 °C
   Sample Temperature: 190 °C
   Reservoir, 75 eV

      15.0       1.5
      18.0       1.6
      26.0       2.2
      27.0       7.3
      28.0       2.8
      29.0       8.8
      39.0       3.5
      43.0       1.3
      45.0       5.7
      50.0       8.3
      51.0      28.0
      52.0       2.0
      64.0       1.6
      65.0       4.3
      66.0       3.3
      74.0       2.2
      75.0       2.0
      76.0       2.8
      77.0     100.0
      78.0      28.6
      79.0       2.0
      93.0       1.4
      94.0      18.3
      95.0       1.2
     110.0       1.2
     141.0      62.5
     142.0      17.2
     143.0       4.8
     158.0      10.2
     159.0       1.1
     171.0       3.3
     186.0      13.8
     187.0       1.4

90 MHz in CDCl3

Ethyl benzenesulphonate(515-46-8) MS

¹H NMR	89.56 MHz
C₈ H₁₀ O₃ S	10.5 mol% in CDCl₃
ethyl benzenesulfonate

    Assign.     Shift(ppm)

      A             7.90
      B          7.43 to 7.79
      C             1.29
      D             4.12

     Hz     ppm     Int.

    713.56   7.968    175
    712.00   7.950    178
    710.13   7.930    107
    709.13   7.918     85
    708.25   7.909     77
    706.19   7.886    163
    705.13   7.874     86
    703.88   7.860    276
    702.25   7.842     55
    688.50   7.688     67
    687.31   7.675     81
    686.94   7.671     76
    685.06   7.650     71
    683.88   7.637    186
    682.63   7.623    341
    682.19   7.618    343
    680.31   7.597    150
    679.25   7.585    158
    676.75   7.557    104
    675.69   7.545    117
    675.13   7.539    158
    674.69   7.534    155
    672.81   7.513     35
    672.00   7.504     33
    671.19   7.495     37
    669.63   7.477     57
    666.13   7.438     35
    380.25   4.246    128
    373.00   4.165    471
    365.88   4.086    493
    358.94   4.008    151
    122.56   1.369    483
    115.56   1.291   1000
    108.38   1.211    422

in CDCl3