CID 986261

7-(4-chlorobenzyl)-1,3-dimethyl-8-(4-methylpiperazin-1-yl)-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C19H23ClN6O2
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC4=CC=C(C=C4)Cl)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C19H23ClN6O2/c1-22-8-10-25(11-9-22)18-21-16-15(17(27)24(3)19(28)23(16)2)26(18)12-13-4-6-14(20)7-5-13/h4-7H,8-12H2,1-3H3
InChIKey
JJSFGXVYIIOXLG-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

402.1571 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.16438 200.6
[M+Na]+ 425.14632 213.3
[M-H]- 401.14982 204.2
[M+NH4]+ 420.19092 207.4
[M+K]+ 441.12026 204.6
[M+H-H2O]+ 385.15436 187.9
[M+HCOO]- 447.15530 209.2
[M+CH3COO]- 461.17095 209.0
[M+Na-2H]- 423.13177 198.8
[M]+ 402.15655 204.5
[M]- 402.15765 204.5
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.