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

1186
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 121.9
[M+Na]+ 138.03479 130.3
[M-H]- 114.03829 124.4
[M+NH4]+ 133.07939 145.9
[M+K]+ 154.00873 129.4
[M+H-H2O]+ 98.042830 117.5
[M+HCOO]- 160.04377 141.8
[M+CH3COO]- 174.05942 172.6
[M+Na-2H]- 136.02024 127.2
[M]+ 115.04502 123.9
[M]- 115.04612 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