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 168.2
[M+Na]+ 323.11147 180.0
[M-H]- 299.11497 170.5
[M+NH4]+ 318.15607 180.3
[M+K]+ 339.08541 173.9
[M+H-H2O]+ 283.11951 158.3
[M+HCOO]- 345.12045 188.1
[M+CH3COO]- 359.13610 179.5
[M+Na-2H]- 321.09692 173.3
[M]+ 300.12170 173.0
[M]- 300.12280 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.