CID 1081326

476480-52-1

Structural Information

Molecular Formula
C15H16N4O3
SMILES
CC1=CC=C(C=C1)CN2C3=C(NC2=O)N(C(=O)N(C3=O)C)C
InChI
InChI=1S/C15H16N4O3/c1-9-4-6-10(7-5-9)8-19-11-12(16-14(19)21)17(2)15(22)18(3)13(11)20/h4-7H,8H2,1-3H3,(H,16,21)
InChIKey
CRINLIITPJQNAH-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[(4-methylphenyl)methyl]-9H-purine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.12225 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.12953 169.5
[M+Na]+ 323.11147 185.8
[M+NH4]+ 318.15607 174.7
[M+K]+ 339.08541 181.5
[M-H]- 299.11497 170.4
[M+Na-2H]- 321.09692 175.2
[M]+ 300.12170 172.0
[M]- 300.12280 172.0
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.