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 194.9
[M+Na]+ 410.13542 206.4
[M-H]- 386.13892 198.3
[M+NH4]+ 405.18002 202.8
[M+K]+ 426.10936 197.3
[M+H-H2O]+ 370.14346 183.2
[M+HCOO]- 432.14440 203.7
[M+CH3COO]- 446.16005 203.3
[M+Na-2H]- 408.12087 193.8
[M]+ 387.14565 196.4
[M]- 387.14675 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.