CID 3002795

Chembl327657

Structural Information

Molecular Formula
C21H20BrClN2O2
SMILES
C1CCN(CC1)C(=O)/C(=C(/C2=CC=C(C=C2)Cl)\Br)/NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H20BrClN2O2/c22-18(15-9-11-17(23)12-10-15)19(21(27)25-13-5-2-6-14-25)24-20(26)16-7-3-1-4-8-16/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+
InChIKey
CJUAUFBZRVIDRJ-VHEBQXMUSA-N
Compound name
N-[(E)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

446.03967 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.04695 195.5
[M+Na]+ 469.02889 200.5
[M-H]- 445.03239 204.0
[M+NH4]+ 464.07349 206.4
[M+K]+ 485.00283 186.9
[M+H-H2O]+ 429.03693 192.6
[M+HCOO]- 491.03787 204.7
[M+CH3COO]- 505.05352 223.0
[M+Na-2H]- 467.01434 195.3
[M]+ 446.03912 209.6
[M]- 446.04022 209.6
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.