CID 1089304

8-((4-(3-chlorophenyl)piperazin-1-yl)methyl)-1,3-dimethyl-1h-purine-2,6(3h,7h)-dione

Structural Information

Molecular Formula
C18H21ClN6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN3CCN(CC3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C18H21ClN6O2/c1-22-16-15(17(26)23(2)18(22)27)20-14(21-16)11-24-6-8-25(9-7-24)13-5-3-4-12(19)10-13/h3-5,10H,6-9,11H2,1-2H3,(H,20,21)
InChIKey
RGKDMNBGGAQUGW-UHFFFAOYSA-N
Compound name
8-[[4-(3-chlorophenyl)piperazin-1-yl]methyl]-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.14145 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.14873 192.1
[M+Na]+ 411.13067 208.7
[M+NH4]+ 406.17527 197.2
[M+K]+ 427.10461 203.1
[M-H]- 387.13417 194.4
[M+Na-2H]- 409.11612 198.1
[M]+ 388.14090 195.3
[M]- 388.14200 195.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.