1-ADAMANTYL ISOTHIOCYANATE(4411-26-1) IR1

Product Name1-ADAMANTYL ISOTHIOCYANATE

CAS 4411-26-1

Molecular FormulaC11H15NS

Molecular Weight193.31

InChIInChI=1S/C11H15NS/c13-7-12-11-4-8-1-9(5-11)3-10(2-8)6-11/h8-10H,1-6H2

InChIKey YPKFLUARLJRPQM-UHFFFAOYSA-N

SmilesC12(N=C=S)CC3CC(CC(C3)C1)C2

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Mass

MS-IW-8191          
1-adamantyl isothiocyanate
C11H15NS            (Mass of molecular ion:    193)

   Source Temperature: 140 °C
   Sample Temperature: 120 °C
   Direct, 75 eV

      27.0       1.0
      39.0       2.2
      41.0       3.2
      53.0       1.6
      55.0       2.7
      65.0       1.3
      67.0       5.6
      69.0       1.6
      77.0       3.8
      78.0       1.3
      79.0      14.1
      80.0       1.2
      81.0       4.2
      91.0       3.4
      93.0      13.0
      94.0       1.1
     107.0       5.2
     135.0     100.0
     136.0      11.6
     193.0      21.3
     194.0       2.9
     195.0       1.1

400 MHz in CDCl3

¹H NMR	399.65 MHz
C₁₁ H₁₅ N S	0.039 g : 0.5 ml CDCl₃
1-adamantyl isothiocyanate

    Assign.     Shift(ppm)

      A             2.11
      B             1.980
      C     *1      1.67
      D     *1      1.65

     Hz     ppm     Int.

    857.91   2.147     21
    845.09   2.115    280
    792.85   1.984   1000
    790.04   1.977    969
    782.10   1.957     63
    779.17   1.950     51
    677.37   1.695     74
    663.94   1.662    541
    661.74   1.656    562
    651.86   1.632     63
    650.88   1.629     65
    648.56   1.623     74

in CDCl3