CID 22222166

76322-56-0

Structural Information

Molecular Formula

SMILES

CCCC(=O)NCCS

InChI

InChI=1S/C6H13NOS/c1-2-3-6(8)7-4-5-9/h9H,2-5H2,1H3,(H,7,8)

InChIKey

GEMHCIXUOAEJLO-UHFFFAOYSA-N

Compound name

N-(2-sulfanylethyl)butanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 147.0718 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]+	148.07908	131.4
[M+Na]+	170.06102	137.8
[M-H]-	146.06452	131.8
[M+NH4]+	165.10562	153.0
[M+K]+	186.03496	136.6
[M+H-H2O]+	130.06906	126.1
[M+HCOO]-	192.07000	150.0
[M+CH3COO]-	206.08565	177.0
[M+Na-2H]-	168.04647	133.9
[M]+	147.07125	133.8
[M]-	147.07235	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe