CID 135498233

2-amino-1h-purine-6,8-dione

Structural Information

Molecular Formula
C5H3N5O2
SMILES
C12=NC(=O)N=C1N=C(NC2=O)N
InChI
InChI=1S/C5H3N5O2/c6-4-8-2-1(3(11)10-4)7-5(12)9-2/h(H3,6,8,9,10,11,12)
InChIKey
UBKVUFQGVWHZIR-UHFFFAOYSA-N
Compound name
2-amino-1H-purine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

938
References

7559
Patents

165.02867 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.03595 129.1
[M+Na]+ 188.01789 142.7
[M-H]- 164.02139 128.5
[M+NH4]+ 183.06249 146.6
[M+K]+ 203.99183 138.7
[M+H-H2O]+ 148.02593 121.7
[M+HCOO]- 210.02687 151.5
[M+CH3COO]- 224.04252 143.0
[M+Na-2H]- 186.00334 137.6
[M]+ 165.02812 129.8
[M]- 165.02922 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