CID 100675

963-48-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.10693 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.11421 161.9
[M+Na]+ 294.09615 176.3
[M-H]- 270.09965 166.3
[M+NH4]+ 289.14075 176.1
[M+K]+ 310.07009 170.4
[M+H-H2O]+ 254.10419 152.7
[M+HCOO]- 316.10513 184.2
[M+CH3COO]- 330.12078 174.8
[M+Na-2H]- 292.08160 166.6
[M]+ 271.10638 165.8
[M]- 271.10748 165.8
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

No patent data available for this compound.