CID 115912

63950-93-6

Structural Information

Molecular Formula

C₆H₁₁NO₂S

SMILES

CC(=O)CC(=O)NCCS

InChI

InChI=1S/C6H11NO2S/c1-5(8)4-6(9)7-2-3-10/h10H,2-4H2,1H3,(H,7,9)

InChIKey

HGFWQRPSTVETPL-UHFFFAOYSA-N

Compound name

3-oxo-N-(2-sulfanylethyl)butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 161.05106 Da
Monoisotopic Mass: -0.3
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]+	162.05834	134.0
[M+Na]+	184.04028	140.3
[M-H]-	160.04378	134.4
[M+NH4]+	179.08488	154.8
[M+K]+	200.01422	139.4
[M+H-H2O]+	144.04832	128.6
[M+HCOO]-	206.04926	151.9
[M+CH3COO]-	220.06491	178.9
[M+Na-2H]-	182.02573	135.4
[M]+	161.05051	136.5
[M]-	161.05161	136.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.