CID 3156041

7-(2-chlorobenzyl)-3-methyl-8-(3-methylpiperidin-1-yl)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C19H22ClN5O2
SMILES
CC1CCCN(C1)C2=NC3=C(N2CC4=CC=CC=C4Cl)C(=O)NC(=O)N3C
InChI
InChI=1S/C19H22ClN5O2/c1-12-6-5-9-24(10-12)18-21-16-15(17(26)22-19(27)23(16)2)25(18)11-13-7-3-4-8-14(13)20/h3-4,7-8,12H,5-6,9-11H2,1-2H3,(H,22,26,27)
InChIKey
FAVNBSGIIYOPDO-UHFFFAOYSA-N
Compound name
7-[(2-chlorophenyl)methyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

387.1462 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.153476 194.9
[M+Na]+ 410.135418 206.4
[M-H]- 386.138924 198.3
[M+NH4]+ 405.180023 202.8
[M+K]+ 426.109358 197.3
[M+H-H2O]+ 370.143460 183.2
[M+HCOO]- 432.144401 203.7
[M+CH3COO]- 446.160051 203.3
[M+Na-2H]- 408.120866 193.8
[M]+ 387.14565142 196.4
[M]- 387.14674858 196.4
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.