CID 25202617

Schembl24838577

Structural Information

Molecular Formula
C5H6N4O2
SMILES
C1NC2=C(C(=O)N1)NC(=O)N2
InChI
InChI=1S/C5H6N4O2/c10-4-2-3(6-1-7-4)9-5(11)8-2/h6H,1H2,(H,7,10)(H2,8,9,11)
InChIKey
UFOMXOFPHORATB-UHFFFAOYSA-N
Compound name
2,3,7,9-tetrahydro-1H-purine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

154.04907 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.056346 132.2
[M+Na]+ 177.038288 141.4
[M-H]- 153.041794 126.3
[M+NH4]+ 172.082893 147.9
[M+K]+ 193.012228 136.0
[M+H-H2O]+ 137.046330 125.3
[M+HCOO]- 199.047271 145.2
[M+CH3COO]- 213.062921 142.7
[M+Na-2H]- 175.023736 137.2
[M]+ 154.04852142 124.4
[M]- 154.04961858 124.4
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

patents stripe