2-Methylphenyl isothiocyanate(614-69-7) MS

Product Name2-Methylphenyl isothiocyanate

CAS 614-69-7

Molecular FormulaC8H7NS

Molecular Weight149.21

InChIInChI=1S/C8H7NS/c1-7-4-2-3-5-8(7)9-6-10/h2-5H,1H3

InChIKey JYKYYPPZLPVIBY-UHFFFAOYSA-N

SmilesC1(N=C=S)=CC=CC=C1C

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Mass

MS-IW-7196          
o-tolyl isothiocyanate
C8H7NS              (Mass of molecular ion:    149)

   Source Temperature: 220 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      27.0       1.1
      38.0       1.6
      39.0       8.5
      41.0       1.4
      45.0       3.0
      50.0       3.1
      51.0       5.0
      52.0       1.5
      61.0       1.3
      61.5       1.1
      62.0       2.4
      63.0       7.6
      64.0       3.1
      65.0      12.0
      70.0       1.0
      74.0       1.1
      74.5       4.8
      75.0       1.8
      76.0       1.4
      77.0       3.5
      78.0       2.6
      89.0      12.2
      90.0       7.6
      91.0      19.5
      92.0       1.5
     104.0       4.5
     105.0       1.7
     116.0      10.5
     117.0      32.1
     118.0       2.9
     121.0      13.8
     122.0       4.1
     123.0       1.2
     148.0      31.4
     149.0     100.0
     150.0      11.1
     151.0       4.9

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₈ H₇ N S	0.05 ml : 0.5 ml CDCl₃
o-tolyl isothiocyanate

    Assign.     Shift(ppm)

      A          7.17 to 7.15
      B             2.341

     Hz     ppm     Int.

   2874.39   7.193     33
   2872.56   7.188     39
   2871.95   7.187     45
   2871.09   7.185     62
   2870.48   7.183     84
   2866.82   7.174    138
   2866.21   7.172    130
   2865.36   7.170    138
   2864.62   7.168    151
   2864.01   7.167    148
   2862.92   7.164    160
   2862.18   7.162    167
   2857.91   7.152    385
   2855.35   7.145    528
   2852.66   7.138    637
   2849.98   7.132     85
    936.04   2.343    979
    935.55   2.341   1000

in CDCl3