2-Bromothioanisole(19614-16-5) MS

Product Name2-Bromothioanisole

CAS 19614-16-5

Molecular FormulaC7H7BrS

Molecular Weight203.1

InChIInChI=1S/C7H7BrS/c1-9-7-5-3-2-4-6(7)8/h2-5H,1H3

InChIKey ALAQDUSTXPEHMH-UHFFFAOYSA-N

SmilesC1(Br)=CC=CC=C1SC

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Mass

MS-NW-8611          
o-bromophenyl methyl sulfide
C7H7BrS             (Mass of molecular ion:    202)

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

      37.0       1.8
      38.0       3.3
      39.0       4.9
      43.0       1.0
      45.0      27.7
      46.0       3.8
      47.0       4.7
      49.0       1.5
      50.0      13.1
      51.0       9.0
      54.0       1.2
      57.0       1.1
      58.0       4.3
      60.0       1.8
      61.0       2.3
      62.0       3.4
      63.0      10.1
      64.0       1.7
      65.0       1.0
      69.0      18.0
      70.0       1.2
      71.0       1.4
      73.0       1.5
      74.0       7.3
      75.0       8.9
      76.0       6.5
      77.0      18.1
      78.0       5.3
      79.0       5.0
      81.0       4.3
      82.0       8.4
      89.0       1.6
      90.0       2.4
      91.0       1.7
      93.0       1.4
     102.0       1.0
     106.0       1.0
     107.0       2.8
     108.0      67.0
     109.0       5.4
     110.0       3.1
     121.0      10.4
     122.0      13.4
     123.0      11.9
     124.0       1.9
     156.0       8.2
     157.0       1.4
     158.0       8.1
     169.0      17.4
     170.0       1.3
     171.0      17.0
     172.0       1.3
     187.0      10.1
     188.0       1.2
     189.0      10.4
     201.0       2.0
     202.0      97.8
     203.0      10.1
     204.0     100.0
     205.0       8.5
     206.0       4.6

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₇ H₇ Br S	0.05 ml : 0.5 ml CDCl₃
o-bromophenyl methyl sulfide

    Assign.     Shift(ppm)

      A             7.476
      B             7.24
      C             7.08
      D             6.97
      E             2.419
     
     B,C AND D WERE CONFIRMED BY LAOCN PROGRAM.

     Hz     ppm     Int.

    674.56   7.532     67
    673.56   7.521     79
    667.00   7.448     89
    665.81   7.435    110
    658.94   7.358     30
    657.50   7.342     30
    652.13   7.282     49
    650.88   7.268     74
    649.50   7.253     69
    644.13   7.193    120
    642.63   7.176    102
    638.38   7.128     82
    636.44   7.107    133
    630.38   7.039    146
    628.31   7.016     90
    623.50   6.962     62
    622.69   6.953     78
    621.50   6.940     57
    620.69   6.931     56
    615.81   6.876     41
    613.81   6.854     34
    216.75   2.421   1000

in CDCl3