CID 985996

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

Structural Information

Molecular Formula
C18H21BrN6O2
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC4=CC(=CC=C4)Br)C(=O)NC(=O)N3C
InChI
InChI=1S/C18H21BrN6O2/c1-22-6-8-24(9-7-22)17-20-15-14(16(26)21-18(27)23(15)2)25(17)11-12-4-3-5-13(19)10-12/h3-5,10H,6-9,11H2,1-2H3,(H,21,26,27)
InChIKey
KVMNMAKOKQYNND-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)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

432.09094 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.09822 193.4
[M+Na]+ 455.08016 206.7
[M-H]- 431.08366 198.7
[M+NH4]+ 450.12476 201.8
[M+K]+ 471.05410 192.2
[M+H-H2O]+ 415.08820 189.4
[M+HCOO]- 477.08914 204.5
[M+CH3COO]- 491.10479 203.4
[M+Na-2H]- 453.06561 194.8
[M]+ 432.09039 211.6
[M]- 432.09149 211.6
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.