CID 13939

3-(2-mercaptoethyl)aminopropionamide hydrobromide

Structural Information

Molecular Formula

C₅H₁₂N₂OS

SMILES

C(CNCCS)C(=O)N

InChI

InChI=1S/C5H12N2OS/c6-5(8)1-2-7-3-4-9/h7,9H,1-4H2,(H2,6,8)

InChIKey

NJEUWMNDELODJE-UHFFFAOYSA-N

Compound name

3-(2-sulfanylethylamino)propanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 148.06703 Da
Monoisotopic Mass: -1.1
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]+	149.074306	130.6
[M+Na]+	171.056248	136.4
[M-H]-	147.059754	130.3
[M+NH4]+	166.100853	151.3
[M+K]+	187.030188	134.8
[M+H-H2O]+	131.064290	124.8
[M+HCOO]-	193.065231	149.7
[M+CH3COO]-	207.080881	178.9
[M+Na-2H]-	169.041696	132.9
[M]+	148.06648142	130.8
[M]-	148.06757858	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe