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
3
Annotation Hits

14
References

1316
Patents

115.04557 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 116.052846 121.9
[M+Na]+ 138.034788 130.3
[M-H]- 114.038294 124.4
[M+NH4]+ 133.079393 145.9
[M+K]+ 154.008728 129.4
[M+H-H2O]+ 98.042830 117.5
[M+HCOO]- 160.043771 141.8
[M+CH3COO]- 174.059421 172.6
[M+Na-2H]- 136.020236 127.2
[M]+ 115.04502142 123.9
[M]- 115.04611858 123.9
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