CID 87909

19039-41-9

Structural Information

Molecular Formula
C7H8N4O3
SMILES
CN1C2=C(NC(=O)NC2=O)N(C1=O)C
InChI
InChI=1S/C7H8N4O3/c1-10-3-4(11(2)7(10)14)8-6(13)9-5(3)12/h1-2H3,(H2,8,9,12,13)
InChIKey
ZWFQLYWQCGUUNB-UHFFFAOYSA-N
Compound name
7,9-dimethyl-3H-purine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

16
Patents

196.05965 Da
Monoisotopic Mass

-1.3
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