CID 21116348

Refchem:464816

Structural Information

Molecular Formula
C5H3N5O2
SMILES
C1=NC2=[N+](C(=NC(=O)C2=N1)N)[O-]
InChI
InChI=1S/C5H3N5O2/c6-5-9-4(11)2-3(10(5)12)8-1-7-2/h1H,(H2,6,9,11)
InChIKey
XDNQOZJUAKIHHK-UHFFFAOYSA-N
Compound name
2-amino-3-oxidopurin-3-ium-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

165.02867 Da
Monoisotopic Mass

-2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.03595 128.9
[M+Na]+ 188.01789 140.6
[M-H]- 164.02139 128.0
[M+NH4]+ 183.06249 145.8
[M+K]+ 203.99183 132.9
[M+H-H2O]+ 148.02593 126.0
[M+HCOO]- 210.02687 150.2
[M+CH3COO]- 224.04252 168.6
[M+Na-2H]- 186.00334 139.3
[M]+ 165.02812 126.5
[M]- 165.02922 126.5
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.