CID 11544

Tert-butyl isothiocyanate

Structural Information

Molecular Formula
C5H9NS
SMILES
CC(C)(C)N=C=S
InChI
InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
InChIKey
ZFWFRTVIIMTOLY-UHFFFAOYSA-N
Compound name
2-isothiocyanato-2-methylpropane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

14
References

1013
Patents

115.04557 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.05285 126.1
[M+Na]+ 138.03479 136.3
[M+NH4]+ 133.07939 135.1
[M+K]+ 154.00873 128.6
[M-H]- 114.03829 126.7
[M+Na-2H]- 136.02024 130.3
[M]+ 115.04502 128.1
[M]- 115.04612 128.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe