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]+ 388.15348 192.3
[M+Na]+ 410.13542 209.0
[M+NH4]+ 405.18002 198.1
[M+K]+ 426.10936 202.8
[M-H]- 386.13892 195.4
[M+Na-2H]- 408.12087 198.6
[M]+ 387.14565 195.8
[M]- 387.14675 195.8
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.