CID 57927893

1192762-30-3

Structural Information

Molecular Formula
C6H9NO2S
SMILES
CC(C)(C(=O)OC)N=C=S
InChI
InChI=1S/C6H9NO2S/c1-6(2,7-4-10)5(8)9-3/h1-3H3
InChIKey
QTCZITWESAQFGZ-UHFFFAOYSA-N
Compound name
methyl 2-isothiocyanato-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

159.0354 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.04268 136.3
[M+Na]+ 182.02462 144.9
[M+NH4]+ 177.06922 143.4
[M+K]+ 197.99856 138.8
[M-H]- 158.02812 135.2
[M+Na-2H]- 180.01007 138.8
[M]+ 159.03485 137.4
[M]- 159.03595 137.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe