CID 43546101

N-(2-isothiocyanatoethyl)methanesulfonamide

Structural Information

Molecular Formula

C₄H₈N₂O₂S₂

SMILES

CS(=O)(=O)NCCN=C=S

InChI

InChI=1S/C4H8N2O2S2/c1-10(7,8)6-3-2-5-4-9/h6H,2-3H2,1H3

InChIKey

AAZVAWKFTJNUEP-UHFFFAOYSA-N

Compound name

N-(2-isothiocyanatoethyl)methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 180.00272 Da
Monoisotopic Mass: 0.7
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]+	181.009996	134.8
[M+Na]+	202.991938	142.3
[M-H]-	178.995444	136.2
[M+NH4]+	198.036543	154.9
[M+K]+	218.965878	138.8
[M+H-H2O]+	162.999980	128.8
[M+HCOO]-	225.000921	150.3
[M+CH3COO]-	239.016571	182.2
[M+Na-2H]-	200.977386	138.4
[M]+	180.00217142	137.2
[M]-	180.00326858	137.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.