CID 2745398

53300-47-3

Structural Information

Molecular Formula

C₃H₇NO₂S₂

SMILES

CS(=O)(=O)CC(=S)N

InChI

InChI=1S/C3H7NO2S2/c1-8(5,6)2-3(4)7/h2H2,1H3,(H2,4,7)

InChIKey

SWXPAPNPQXSLMV-UHFFFAOYSA-N

Compound name

2-methylsulfonylethanethioamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 33
Patents: 152.99182 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]+	153.99910	127.9
[M+Na]+	175.98104	135.7
[M-H]-	151.98454	127.7
[M+NH4]+	171.02564	148.5
[M+K]+	191.95498	132.5
[M+H-H2O]+	135.98908	122.9
[M+HCOO]-	197.99002	139.6
[M+CH3COO]-	212.00567	173.5
[M+Na-2H]-	173.96649	129.1
[M]+	152.99127	128.2
[M]-	152.99237	128.2

Literature stripe

literature stripe

Patent stripe

patents stripe