CID 506245

Chembl494164

Structural Information

Molecular Formula
C21H16BrF2N3O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=CC(=C(C(=C43)F)Br)F
InChI
InChI=1S/C21H16BrF2N3O3/c22-17-14(23)10-15-16(18(17)24)13(11-25-15)19(28)21(30)27-8-6-26(7-9-27)20(29)12-4-2-1-3-5-12/h1-5,10-11,25H,6-9H2
InChIKey
VQHPYJKASGDEHP-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(5-bromo-4,6-difluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

475.0343 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.04158 203.5
[M+Na]+ 498.02352 213.2
[M-H]- 474.02702 209.1
[M+NH4]+ 493.06812 213.0
[M+K]+ 513.99746 199.8
[M+H-H2O]+ 458.03156 199.0
[M+HCOO]- 520.03250 213.0
[M+CH3COO]- 534.04815 212.3
[M+Na-2H]- 496.00897 200.9
[M]+ 475.03375 217.7
[M]- 475.03485 217.7
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.