CID 5280291

Chembl4528303

Structural Information

Molecular Formula
C23H20BrN3O3
SMILES
CC1CN(CCN1C(=O)C(=O)C2=NC3=C(C=C2)C=C(C=C3)Br)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H20BrN3O3/c1-15-14-26(22(29)16-5-3-2-4-6-16)11-12-27(15)23(30)21(28)20-9-7-17-13-18(24)8-10-19(17)25-20/h2-10,13,15H,11-12,14H2,1H3
InChIKey
FULSUCQMUMKHIZ-UHFFFAOYSA-N
Compound name
1-(4-benzoyl-2-methylpiperazin-1-yl)-2-(6-bromoquinolin-2-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

465.0688 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.07608 201.4
[M+Na]+ 488.05802 208.6
[M-H]- 464.06152 209.1
[M+NH4]+ 483.10262 209.6
[M+K]+ 504.03196 196.5
[M+H-H2O]+ 448.06606 196.9
[M+HCOO]- 510.06700 211.3
[M+CH3COO]- 524.08265 210.0
[M+Na-2H]- 486.04347 202.2
[M]+ 465.06825 217.0
[M]- 465.06935 217.0
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.