4-BROMOPHENYL ISOTHIOCYANATE(1985-12-2) MS

Product Name4-BROMOPHENYL ISOTHIOCYANATE

CAS 1985-12-2

Molecular FormulaC7H4BrNS

Molecular Weight214.08

InChIInChI=1S/C7H4BrNS/c8-6-1-3-7(4-2-6)9-5-10/h1-4H

InChIKey XQACWEBGSZBLRG-UHFFFAOYSA-N

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

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4-BROMOPHENYL ISOTHIOCYANATE(1985-12-2) MS
Mass

MS-IW-0040          
p-bromophenyl isothiocyanate
C7H4BrNS            (Mass of molecular ion:    213)

   Source Temperature: 240 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      37.0       2.3
      38.0       2.6
      39.0       2.2
      44.0       1.0
      49.0       1.3
      50.0      14.1
      51.0       4.2
      61.0       1.5
      62.0       2.1
      63.0       5.4
      64.0       3.3
      66.5       1.5
      67.0       6.4
      70.0       1.1
      73.0       1.6
      74.0       7.6
      75.0      18.9
      76.0      13.8
      83.0       1.4
      90.0      11.4
     102.0       4.6
     106.5       4.6
     107.0       4.5
     107.5       4.7
     108.0       1.5
     133.0       2.1
     134.0      37.6
     135.0       3.4
     136.0       1.8
     155.0      18.2
     156.0       1.2
     157.0      17.7
     158.0       1.1
     181.0       1.6
     183.0       1.6
     213.0      98.3
     214.0       8.8
     215.0     100.0
     216.0       8.8
     217.0       4.7

400 MHz in CDCl3

4-BROMOPHENYL ISOTHIOCYANATE(1985-12-2) MS

¹H NMR	399.65 MHz
C₇ H₄ Br N S	0.048 g : 0.5 ml CDCl₃
p-bromophenyl isothiocyanate

    Assign.     Shift(ppm)

      A             7.465
      B             7.086

     Hz     ppm     Int.

   2993.04   7.490     40
   2990.84   7.484    145
   2988.04   7.477    945
   2985.96   7.472    340
   2981.32   7.460    362
   2979.25   7.455    998
   2976.44   7.448    155
   2838.87   7.104    160
   2836.06   7.097   1000
   2833.98   7.092    343
   2829.35   7.080    330
   2827.27   7.075    872
   2824.46   7.068    128

in CDCl3