CID 3002809

Chembl91341

Structural Information

Molecular Formula
C21H19BrFN3O4
SMILES
C1CCN(CC1)C(=O)/C(=C(/C2=CC=C(C=C2)F)\Br)/NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H19BrFN3O4/c22-18(14-4-8-16(23)9-5-14)19(21(28)25-12-2-1-3-13-25)24-20(27)15-6-10-17(11-7-15)26(29)30/h4-11H,1-3,12-13H2,(H,24,27)/b19-18+
InChIKey
XPVXOZXRPWBCDK-VHEBQXMUSA-N
Compound name
N-[(E)-1-bromo-1-(4-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

0
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

No patent data available for this compound.