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]+ 389.148726 195.4
[M+Na]+ 411.130668 207.3
[M-H]- 387.134174 197.7
[M+NH4]+ 406.175273 201.9
[M+K]+ 427.104608 198.1
[M+H-H2O]+ 371.138710 183.1
[M+HCOO]- 433.139651 203.1
[M+CH3COO]- 447.155301 203.4
[M+Na-2H]- 409.116116 194.6
[M]+ 388.14090142 196.9
[M]- 388.14199858 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.