CID 11167

Methyl isothiocyanate

Structural Information

Molecular Formula
C2H3NS
SMILES
CN=C=S
InChI
InChI=1S/C2H3NS/c1-3-2-4/h1H3
InChIKey
LGDSHSYDSCRFAB-UHFFFAOYSA-N
Compound name
methylimino(sulfanylidene)methane
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

103
References

33062
Patents

72.99862 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 74.005896 107.5
[M+Na]+ 95.987838 116.7
[M-H]- 71.991344 110.2
[M+NH4]+ 91.032443 132.9
[M+K]+ 111.96178 116.2
[M+H-H2O]+ 55.995880 103.2
[M+HCOO]- 117.99682 129.8
[M+CH3COO]- 132.01247 164.0
[M+Na-2H]- 93.973286 113.7
[M]+ 72.998071 108.9
[M]- 72.999169 108.9
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

No patent data available for this compound.