CID 362708

Nsc626947

Structural Information

Molecular Formula

C₅H₁₁NO₂S

SMILES

C(CN)CSCC(=O)O

InChI

InChI=1S/C5H11NO2S/c6-2-1-3-9-4-5(7)8/h1-4,6H2,(H,7,8)

InChIKey

DRPIARVWHCYTHL-UHFFFAOYSA-N

Compound name

2-(3-aminopropylsulfanyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 149.05106 Da
Monoisotopic Mass: -2.4
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]+	150.05834	130.7
[M+Na]+	172.04028	136.8
[M-H]-	148.04378	129.0
[M+NH4]+	167.08488	151.0
[M+K]+	188.01422	134.9
[M+H-H2O]+	132.04832	125.5
[M+HCOO]-	194.04926	147.6
[M+CH3COO]-	208.06491	173.4
[M+Na-2H]-	170.02573	132.2
[M]+	149.05051	131.3
[M]-	149.05161	131.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.