CID 986264

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

Structural Information

Molecular Formula
C19H23BrN6O2
SMILES
CN1CCN(CC1)C2=NC3=C(N2CC4=CC(=CC=C4)Br)C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C19H23BrN6O2/c1-22-7-9-25(10-8-22)18-21-16-15(17(27)24(3)19(28)23(16)2)26(18)12-13-5-4-6-14(20)11-13/h4-6,11H,7-10,12H2,1-3H3
InChIKey
DFWNBCUGSZNZPU-UHFFFAOYSA-N
Compound name
7-[(3-bromophenyl)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

446.1066 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.11388 197.9
[M+Na]+ 469.09582 212.1
[M-H]- 445.09932 204.6
[M+NH4]+ 464.14042 206.6
[M+K]+ 485.06976 198.0
[M+H-H2O]+ 429.10386 193.6
[M+HCOO]- 491.10480 209.9
[M+CH3COO]- 505.12045 208.4
[M+Na-2H]- 467.08127 198.4
[M]+ 446.10605 218.3
[M]- 446.10715 218.3
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.