CID 506250

1-[4-(benzenecarbonyl)piperazin-1-yl]-2-(4-bromo-7-fluoro-1h-indol-3-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C21H17BrFN3O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=CNC4=C(C=CC(=C34)Br)F
InChI
InChI=1S/C21H17BrFN3O3/c22-15-6-7-16(23)18-17(15)14(12-24-18)19(27)21(29)26-10-8-25(9-11-26)20(28)13-4-2-1-3-5-13/h1-7,12,24H,8-11H2
InChIKey
FHPUNKHJTFLQMK-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(4-bromo-7-fluoro-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

457.04373 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.05101 199.2
[M+Na]+ 480.03295 208.0
[M-H]- 456.03645 205.7
[M+NH4]+ 475.07755 209.2
[M+K]+ 496.00689 195.1
[M+H-H2O]+ 440.04099 195.4
[M+HCOO]- 502.04193 209.7
[M+CH3COO]- 516.05758 208.3
[M+Na-2H]- 478.01840 198.0
[M]+ 457.04318 214.0
[M]- 457.04428 214.0
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

patents stripe