CID 2815003

7-(4-methoxybenzyl)-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C15H16N4O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC3=CC=C(C=C3)OC
InChI
InChI=1S/C15H16N4O3/c1-17-13-12(14(20)18(2)15(17)21)19(9-16-13)8-10-4-6-11(22-3)7-5-10/h4-7,9H,8H2,1-3H3
InChIKey
BPOATMHCERCANX-UHFFFAOYSA-N
Compound name
7-[(4-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

14
Patents

300.12225 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.129526 168.8
[M+Na]+ 323.111468 182.9
[M-H]- 299.114974 173.2
[M+NH4]+ 318.156073 182.2
[M+K]+ 339.085408 177.6
[M+H-H2O]+ 283.119510 159.2
[M+HCOO]- 345.120451 190.1
[M+CH3COO]- 359.136101 205.3
[M+Na-2H]- 321.096916 172.8
[M]+ 300.12170142 176.3
[M]- 300.12279858 176.3
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