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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.044076 144.7
[M+Na]+ 247.026018 155.6
[M-H]- 223.029524 142.4
[M+NH4]+ 242.070623 159.9
[M+K]+ 262.999958 151.0
[M+H-H2O]+ 207.034060 137.7
[M+HCOO]- 269.035001 158.2
[M+CH3COO]- 283.050651 156.3
[M+Na-2H]- 245.011466 149.0
[M]+ 224.03625142 148.0
[M]- 224.03734858 148.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe