CID 378526

8-anilino-1,3-dimethyl-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C13H13N5O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)NC3=CC=CC=C3
InChI
InChI=1S/C13H13N5O2/c1-17-10-9(11(19)18(2)13(17)20)15-12(16-10)14-8-6-4-3-5-7-8/h3-7H,1-2H3,(H2,14,15,16)
InChIKey
RXCJTNUAETXUOY-UHFFFAOYSA-N
Compound name
8-anilino-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

35
Patents

271.10693 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11421 161.0
[M+Na]+ 294.09615 174.0
[M-H]- 270.09965 164.1
[M+NH4]+ 289.14075 174.4
[M+K]+ 310.07009 167.6
[M+H-H2O]+ 254.10419 151.7
[M+HCOO]- 316.10513 182.4
[M+CH3COO]- 330.12078 173.1
[M+Na-2H]- 292.08160 167.0
[M]+ 271.10638 163.6
[M]- 271.10748 163.6
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