CID 3870176

3-benzyl-7-(2-methoxyethyl)-2,3,6,7-tetrahydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C15H16N4O3
SMILES
COCCN1C=NC2=C1C(=O)NC(=O)N2CC3=CC=CC=C3
InChI
InChI=1S/C15H16N4O3/c1-22-8-7-18-10-16-13-12(18)14(20)17-15(21)19(13)9-11-5-3-2-4-6-11/h2-6,10H,7-9H2,1H3,(H,17,20,21)
InChIKey
WTJNCOHQJXIYHQ-UHFFFAOYSA-N
Compound name
3-benzyl-7-(2-methoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

300.12225 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.129526 168.2
[M+Na]+ 323.111468 180.0
[M-H]- 299.114974 170.5
[M+NH4]+ 318.156073 180.3
[M+K]+ 339.085408 173.9
[M+H-H2O]+ 283.119510 158.3
[M+HCOO]- 345.120451 188.1
[M+CH3COO]- 359.136101 179.5
[M+Na-2H]- 321.096916 173.3
[M]+ 300.12170142 173.0
[M]- 300.12279858 173.0
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

No patent data available for this compound.