CID 69096

3-(9h-purin-6-ylsulfanyl)propanoic acid

Structural Information

Molecular Formula

C₈H₈N₄O₂S

SMILES

C1=NC2=C(N1)C(=NC=N2)SCCC(=O)O

InChI

InChI=1S/C8H8N4O2S/c13-5(14)1-2-15-8-6-7(10-3-9-6)11-4-12-8/h3-4H,1-2H2,(H,13,14)(H,9,10,11,12)

InChIKey

CSOKIZRBAMNJDO-UHFFFAOYSA-N

Compound name

3-(7H-purin-6-ylsulfanyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 6
Patents: 224.0368 Da
Monoisotopic Mass: 0.9
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]+	225.04408	146.2
[M+Na]+	247.02602	157.8
[M+NH4]+	242.07062	152.3
[M+K]+	262.99996	153.0
[M-H]-	223.02952	144.4
[M+Na-2H]-	245.01147	150.0
[M]+	224.03625	147.5
[M]-	224.03735	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe