p-Toluenethiol(106-45-6) MS

Product Namep-Toluenethiol

CAS 106-45-6

Molecular FormulaC7H8S

Molecular Weight124.2

InChIInChI=1S/C7H8S/c1-6-2-4-7(8)5-3-6/h2-5,8H,1H3

InChIKey WLHCBQAPPJAULW-UHFFFAOYSA-N

SmilesC1(S)=CC=C(C)C=C1

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p-Toluenethiol(106-45-6) MS
Mass

MS-NW-8668          
p-toluenethiol
C7H8S               (Mass of molecular ion:    124)

   Source Temperature: 260 °C
   Sample Temperature: 140 °C
   Reservoir, 75 eV

      27.0       1.8
      38.0       1.6
      39.0       8.0
      45.0      12.3
      50.0       3.0
      51.0       4.9
      52.0       1.4
      53.0       2.3
      58.0       1.3
      61.0       2.0
      62.0       3.9
      63.0       5.7
      64.0       1.1
      65.0       8.2
      69.0       5.7
      70.0       1.3
      71.0       1.9
      77.0       8.5
      78.0       2.9
      79.0      10.2
      80.0       2.4
      82.0       1.3
      84.0       1.6
      89.0       4.5
      90.0       3.8
      91.0     100.0
      92.0       8.1
      93.0       1.1
      95.0       1.2
      97.0       3.0
     108.0       1.9
     109.0       2.1
     121.0       4.1
     122.0       1.1
     123.0      20.9
     124.0      92.6
     125.0       8.9
     126.0       4.4

90 MHz in CDCl3

p-Toluenethiol(106-45-6) MS

¹H NMR	89.56 MHz
C₇ H₈ S	0.041 g : 0.5 ml CDCl₃
p-toluenethiol

    Assign.     Shift(ppm)

      A             7.16
      B             7.04
      C             3.358
      D             2.279

     Hz     ppm     Int.

    647.00   7.225    152
    646.31   7.217    166
    645.00   7.202     75
    641.06   7.158    126
    638.75   7.133    509
    632.31   7.061    398
    624.19   6.970    119
    621.75   6.943     27
    300.81   3.359    380
    204.19   2.280   1000

in CDCl3