CID 337022

93778-44-0

Structural Information

Molecular Formula

C₆H₁₂N₂O₂S

SMILES

CC(=O)NC(CCS)C(=O)N

InChI

InChI=1S/C6H12N2O2S/c1-4(9)8-5(2-3-11)6(7)10/h5,11H,2-3H2,1H3,(H2,7,10)(H,8,9)

InChIKey

KGJSSLCIQCIWPP-UHFFFAOYSA-N

Compound name

2-acetamido-4-sulfanylbutanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 176.06195 Da
Monoisotopic Mass: -1.0
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]+	177.069226	138.8
[M+Na]+	199.051168	143.8
[M-H]-	175.054674	138.4
[M+NH4]+	194.095773	158.1
[M+K]+	215.025108	142.8
[M+H-H2O]+	159.059210	132.8
[M+HCOO]-	221.060151	155.9
[M+CH3COO]-	235.075801	184.2
[M+Na-2H]-	197.036616	138.3
[M]+	176.06140142	138.7
[M]-	176.06249858	138.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe