PubChemLite - Chembl181845 (C26H23ClF3N5O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=CC(=C2)C(F)(F)F)C(=O)CN(C(=O)C3=CC=NC=C3)/N=C/C4=CC=CC=C4Cl

InChI

InChI=1S/C26H23ClF3N5O2/c27-23-7-2-1-4-20(23)17-32-35(25(37)19-8-10-31-11-9-19)18-24(36)34-14-12-33(13-15-34)22-6-3-5-21(16-22)26(28,29)30/h1-11,16-17H,12-15,18H2/b32-17+

InChIKey

UWSMNHYLQJYKKQ-VTNSRFBWSA-N

Compound name

N-[(E)-(2-chlorophenyl)methylideneamino]-N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]pyridine-4-carboxamide

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]+	530.15651	222.8
[M+Na]+	552.13845	226.5
[M-H]-	528.14195	228.4
[M+NH4]+	547.18305	224.2
[M+K]+	568.11239	219.1
[M+H-H2O]+	512.14649	206.0
[M+HCOO]-	574.14743	230.6
[M+CH3COO]-	588.16308	249.9
[M+Na-2H]-	550.12390	222.3
[M]+	529.14868	219.0
[M]-	529.14978	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.15651

222.8

[M+Na]+

552.13845

226.5

[M-H]-

528.14195

228.4

[M+NH4]+

547.18305

224.2

[M+K]+

568.11239

219.1

[M+H-H2O]+

512.14649

206.0

[M+HCOO]-

574.14743

230.6

[M+CH3COO]-

588.16308

249.9

[M+Na-2H]-

550.12390

222.3

[M]+

529.14868

219.0

[M]-

529.14978

219.0

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

Chembl181845

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe