CID 986255

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

Structural Information

Molecular Formula
C18H21ClN6O2
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC4=CC=C(C=C4)Cl)C(=O)NC(=O)N3C
InChI
InChI=1S/C18H21ClN6O2/c1-22-7-9-24(10-8-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-3-5-13(19)6-4-12/h3-6H,7-11H2,1-2H3,(H,21,26,27)
InChIKey
UDPNAIXIUWHYRG-UHFFFAOYSA-N
Compound name
7-[(4-chlorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

388.14145 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14873 195.4
[M+Na]+ 411.13067 207.3
[M-H]- 387.13417 197.7
[M+NH4]+ 406.17527 201.9
[M+K]+ 427.10461 198.1
[M+H-H2O]+ 371.13871 183.1
[M+HCOO]- 433.13965 203.1
[M+CH3COO]- 447.15530 203.4
[M+Na-2H]- 409.11612 194.6
[M]+ 388.14090 196.9
[M]- 388.14200 196.9
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.