CID 70346

1,3-dimethyluric acid

Structural Information

Molecular Formula
C7H8N4O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
InChI
InChI=1S/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)
InChIKey
OTSBKHHWSQYEHK-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7,9-dihydropurine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

102
References

424
Patents

196.05965 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.066926 138.1
[M+Na]+ 219.048868 153.1
[M-H]- 195.052374 137.0
[M+NH4]+ 214.093473 154.7
[M+K]+ 235.022808 148.1
[M+H-H2O]+ 179.056910 131.4
[M+HCOO]- 241.057851 158.0
[M+CH3COO]- 255.073501 178.8
[M+Na-2H]- 217.034316 143.8
[M]+ 196.05910142 140.8
[M]- 196.06019858 140.8
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