CID 3002790

Chembl313097

Structural Information

Molecular Formula
C21H20BrFN2O2
SMILES
C1CCN(CC1)C(=O)/C(=C(/C2=CC=C(C=C2)F)\Br)/NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H20BrFN2O2/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
RHYGLQCIEJNUKB-VHEBQXMUSA-N
Compound name
N-[(E)-1-bromo-1-(4-fluorophenyl)-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

430.0692 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.07648 195.4
[M+Na]+ 453.05842 199.3
[M-H]- 429.06192 202.7
[M+NH4]+ 448.10302 205.8
[M+K]+ 469.03236 186.9
[M+H-H2O]+ 413.06646 191.0
[M+HCOO]- 475.06740 207.8
[M+CH3COO]- 489.08305 222.1
[M+Na-2H]- 451.04387 194.6
[M]+ 430.06865 206.1
[M]- 430.06975 206.1
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.