CID 11167

Methyl isothiocyanate

Structural Information

Molecular Formula

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: 31736
Patents: 72.99862 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe