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]+ 301.12953 168.5
[M+Na]+ 323.11147 183.7
[M+NH4]+ 318.15607 173.9
[M+K]+ 339.08541 178.9
[M-H]- 299.11497 169.4
[M+Na-2H]- 321.09692 175.2
[M]+ 300.12170 170.8
[M]- 300.12280 170.8
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.