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]+ 301.129526 169.2
[M+Na]+ 323.111468 184.1
[M-H]- 299.114974 172.8
[M+NH4]+ 318.156073 182.3
[M+K]+ 339.085408 177.4
[M+H-H2O]+ 283.119510 160.4
[M+HCOO]- 345.120451 189.2
[M+CH3COO]- 359.136101 203.6
[M+Na-2H]- 321.096916 172.0
[M]+ 300.12170142 174.7
[M]- 300.12279858 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.