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 169.2
[M+Na]+ 323.11147 184.1
[M-H]- 299.11497 172.8
[M+NH4]+ 318.15607 182.3
[M+K]+ 339.08541 177.4
[M+H-H2O]+ 283.11951 160.4
[M+HCOO]- 345.12045 189.2
[M+CH3COO]- 359.13610 203.6
[M+Na-2H]- 321.09692 172.0
[M]+ 300.12170 174.7
[M]- 300.12280 174.7
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.