CID 83520

3-hydroxyxanthine

Structural Information

Molecular Formula
C5H4N4O3
SMILES
C1=NC2=C(N1)C(=O)NC(=O)N2O
InChI
InChI=1S/C5H4N4O3/c10-4-2-3(7-1-6-2)9(12)5(11)8-4/h1,12H,(H,6,7)(H,8,10,11)
InChIKey
WYOFOAXXUITNKN-UHFFFAOYSA-N
Compound name
3-hydroxy-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

4
References

21
Patents

168.02834 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.03562 129.8
[M+Na]+ 191.01756 143.2
[M-H]- 167.02106 126.9
[M+NH4]+ 186.06216 146.2
[M+K]+ 206.99150 138.4
[M+H-H2O]+ 151.02560 123.0
[M+HCOO]- 213.02654 148.8
[M+CH3COO]- 227.04219 142.9
[M+Na-2H]- 189.00301 137.6
[M]+ 168.02779 129.8
[M]- 168.02889 129.8
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