苯甲砜(3112-85-4)質(zhì)譜(MS)

產(chǎn)品名稱:苯甲砜

CAS:3112-85-4

分子式:C7H8O2S

分子量: 156.2

InChI:InChI=1S/C7H8O2S/c1-10(8,9)7-5-3-2-4-6-7/h2-6H,1H3

InChIKey: JCDWETOKTFWTHA-UHFFFAOYSA-N

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

Mass

MS-NW-0155          
methyl phenyl sulfone
C7H8O2S             (Mass of molecular ion:    156)

   Source Temperature: 190 °C
   Sample Temperature:  80 °C
   Reservoir, 75 eV

      15.0       7.5
      18.0       1.3
      27.0       2.7
      28.0       1.4
      38.0       2.0
      39.0       7.1
      45.0       2.5
      48.0       1.2
      49.0       1.0
      50.0      16.9
      51.0      41.7
      52.0       2.4
      53.0       1.3
      62.0       1.2
      63.0       2.6
      65.0      12.5
      66.0       1.9
      69.0       2.0
      73.0       1.9
      74.0       5.9
      75.0       3.7
      76.0       3.4
      77.0     100.0
      78.0       8.0
      79.0       1.6
      91.0       3.6
      93.0       5.5
      94.0      32.0
      95.0       2.4
      97.0       3.5
     109.0       1.0
     125.0       2.9
     141.0      26.8
     142.0       1.4
     156.0      28.4
     157.0       2.8
     158.0       1.5

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₈ O₂ S	0.055 g : 0.5 ml CDCl₃
methyl phenyl sulfone

    Assign.     Shift(ppm)

      A             7.943
      B             7.65
      C             7.61
      D             3.057

     Hz     ppm     Int.

    717.06   8.007     76
    715.44   7.989     75
    713.44   7.967     36
    712.38   7.955     41
    711.88   7.949     42
    710.56   7.934     53
    710.00   7.928     74
    709.50   7.923     62
    708.63   7.913     39
    707.38   7.899    129
    689.06   7.694     32
    687.75   7.680     37
    687.19   7.673     39
    686.38   7.664     39
    684.56   7.644    113
    683.75   7.635    165
    682.38   7.620    150
    681.38   7.609     78
    680.81   7.602     59
    679.81   7.591     55
    678.06   7.572     54
    677.31   7.563     49
    676.94   7.559     53
    676.38   7.553     77
    675.94   7.548     73
    273.75   3.057   1000

in CDCl3