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]+ 225.04408 144.7
[M+Na]+ 247.02602 155.6
[M-H]- 223.02952 142.4
[M+NH4]+ 242.07062 159.9
[M+K]+ 262.99996 151.0
[M+H-H2O]+ 207.03406 137.7
[M+HCOO]- 269.03500 158.2
[M+CH3COO]- 283.05065 156.3
[M+Na-2H]- 245.01147 149.0
[M]+ 224.03625 148.0
[M]- 224.03735 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.