CID 3002808

Chembl330526

Structural Information

Molecular Formula
C21H19BrFN3O4
SMILES
C1CCN(CC1)C(=O)/C(=C(/C2=CC=CC=C2F)\Br)/NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H19BrFN3O4/c22-18(16-6-2-3-7-17(16)23)19(21(28)25-12-4-1-5-13-25)24-20(27)14-8-10-15(11-9-14)26(29)30/h2-3,6-11H,1,4-5,12-13H2,(H,24,27)/b19-18+
InChIKey
HSNWFDKBQQJTQE-VHEBQXMUSA-N
Compound name
N-[(E)-1-bromo-1-(2-fluorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

475.0543 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.06158 202.2
[M+Na]+ 498.04352 204.7
[M-H]- 474.04702 209.5
[M+NH4]+ 493.08812 209.8
[M+K]+ 514.01746 189.1
[M+H-H2O]+ 458.05156 201.2
[M+HCOO]- 520.05250 215.3
[M+CH3COO]- 534.06815 223.9
[M+Na-2H]- 496.02897 202.5
[M]+ 475.05375 212.5
[M]- 475.05485 212.5
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