CID 3002787

Chembl316351

Structural Information

Molecular Formula
C21H20ClFN2O2
SMILES
C1CCN(CC1)C(=O)/C(=C(/C2=CC=C(C=C2)F)\Cl)/NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H20ClFN2O2/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
MMWRHTFZXPPOBE-VHEBQXMUSA-N
Compound name
N-[(E)-1-chloro-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

386.11972 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.12700 189.3
[M+Na]+ 409.10894 191.6
[M-H]- 385.11244 194.4
[M+NH4]+ 404.15354 198.4
[M+K]+ 425.08288 185.2
[M+H-H2O]+ 369.11698 178.7
[M+HCOO]- 431.11792 199.4
[M+CH3COO]- 445.13357 218.1
[M+Na-2H]- 407.09439 187.4
[M]+ 386.11917 183.6
[M]- 386.12027 183.6
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.