CID 146311

7-hydroxyxanthine

Structural Information

Molecular Formula
C5H3N4O3
SMILES
C1=NC2=C(N1[O-])C(=O)NC(=O)N2
InChI
InChI=1S/C5H3N4O3/c10-4-2-3(6-1-9(2)12)7-5(11)8-4/h1H,(H2,7,8,10,11)/q-1
InChIKey
INDAQGIDBUPVSF-UHFFFAOYSA-N
Compound name
7-oxido-3H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.02051 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.02779 127.1
[M+Na]+ 190.00973 140.1
[M-H]- 166.01323 124.0
[M+NH4]+ 185.05433 143.4
[M+K]+ 205.98367 136.3
[M+H-H2O]+ 150.01777 122.3
[M+HCOO]- 212.01871 147.0
[M+CH3COO]- 226.03436 167.6
[M+Na-2H]- 187.99518 135.1
[M]+ 167.01996 126.2
[M]- 167.02106 126.2
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.