tert-Butyl isothiocyanate(590-42-1) IR1
Product Nametert-Butyl isothiocyanate
CAS590-42-1
Molecular FormulaC5H9NS
Molecular Weight115.2
InChIInChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
InChIKey ZFWFRTVIIMTOLY-UHFFFAOYSA-N
SmilesCC(N=C=S)(C)C
-
MassMS-NW-5849 tert-butyl isothiocyanate C5H9NS (Mass of molecular ion: 115)
Source Temperature: 260 °C Sample Temperature: 190 °C Reservoir, 75 eV
15.0 2.7 26.0 1.2 27.0 9.2 28.0 2.1 29.0 49.3 30.0 1.1 32.0 1.2 38.0 1.8 39.0 17.6 40.0 3.0 41.0 77.2 42.0 4.5 44.0 1.4 45.0 1.3 50.0 1.0 53.0 1.4 55.0 6.5 56.0 7.3 57.0 100.0 58.0 5.0 59.0 3.4 60.0 2.6 72.0 7.5 84.0 1.5 100.0 15.4 101.0 1.0 115.0 58.3 116.0 4.2 117.0 2.8
parameter in CDCl3
-
1H NMR 300 MHz C5 H9 N S 0.04 ml : 0.5 ml CDCl3 tert-butyl isothiocyanate 
Parameter ppm Hz
D(A) 1.433
Hz ppm Int.429.90 1.433 1000
in CDCl3
liquid film
