ISOBUTYL ISOTHIOCYANATE(591-82-2) MS

Product NameISOBUTYL ISOTHIOCYANATE

CAS 591-82-2

Molecular FormulaC5H9NS

Molecular Weight115.2

InChIInChI=1S/C5H9NS/c1-5(2)3-6-4-7/h5H,3H2,1-2H3

InChIKey NSDDRJXKROCWRZ-UHFFFAOYSA-N

SmilesC(N=C=S)C(C)C

Request For Quotation

Mass

MS-NW-8691          
isobutyl isothiocyanate
C5H9NS              (Mass of molecular ion:    115)

   Source Temperature: 270 °C
   Sample Temperature: 150 °C
   Reservoir, 75 eV

      15.0       1.5
      26.0       1.4
      27.0      21.3
      28.0       5.8
      29.0      37.5
      30.0       8.1
      31.0       1.5
      32.0       1.0
      37.0       1.0
      38.0       2.3
      39.0      20.6
      40.0       3.6
      41.0      79.7
      42.0       5.3
      43.0      52.8
      44.0       4.0
      45.0      13.8
      46.0       4.8
      51.0       1.0
      53.0       1.7
      55.0       8.1
      56.0      24.0
      57.0      62.7
      58.0       3.9
      59.0       3.2
      60.0       2.3
      70.0       1.9
      71.0       2.3
      72.0      33.9
      73.0      41.3
      74.0       4.0
      75.0       2.0
      86.0       3.4
     100.0       2.4
     102.0       4.7
     115.0     100.0
     116.0       7.4
     117.0       4.7

90 MHz in CDCl3

¹H NMR	89.56 MHz
C₅ H₉ N S	0.04 ml : 0.5 ml CDCl₃
isobutyl isothiocyanate

    Assign.     Shift(ppm)

      A             3.344
      B             2.00
      C             1.016

     Hz     ppm     Int.

    302.81   3.382    410
    296.63   3.313    464
    186.13   2.079     31
    179.94   2.010     40
    179.63   2.006     37
    173.06   1.933     38
    166.63   1.861     28
     93.75   1.047   1000
     87.25   0.975    756
     84.50   0.944     60

in CDCl3