PubChemLite - Chembl94090 (C22H20ClF3N2O2)

Structural Information

Molecular Formula

SMILES

C1CCN(CC1)C(=O)/C(=C(/C2=CC=CC=C2)\Cl)/NC(=O)C3=CC=C(C=C3)C(F)(F)F

InChI

InChI=1S/C22H20ClF3N2O2/c23-18(15-7-3-1-4-8-15)19(21(30)28-13-5-2-6-14-28)27-20(29)16-9-11-17(12-10-16)22(24,25)26/h1,3-4,7-12H,2,5-6,13-14H2,(H,27,29)/b19-18+

InChIKey

PACDFDJZYWGGSB-VHEBQXMUSA-N

Compound name

N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-(trifluoromethyl)benzamide

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	437.12383	197.9
[M+Na]+	459.10577	200.5
[M-H]-	435.10927	200.4
[M+NH4]+	454.15037	205.1
[M+K]+	475.07971	193.6
[M+H-H2O]+	419.11381	185.9
[M+HCOO]-	481.11475	204.1
[M+CH3COO]-	495.13040	226.0
[M+Na-2H]-	457.09122	195.4
[M]+	436.11600	190.1
[M]-	436.11710	190.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

437.12383

197.9

[M+Na]+

459.10577

200.5

[M-H]-

435.10927

200.4

[M+NH4]+

454.15037

205.1

[M+K]+

475.07971

193.6

[M+H-H2O]+

419.11381

185.9

[M+HCOO]-

481.11475

204.1

[M+CH3COO]-

495.13040

226.0

[M+Na-2H]-

457.09122

195.4

[M]+

436.11600

190.1

[M]-

436.11710

190.1

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl94090

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe