PubChemLite - Chembl180393 (C26H22Cl2F3N5O2)

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=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C26H22Cl2F3N5O2/c27-21-5-4-19(23(28)15-21)16-33-36(25(38)18-6-8-32-9-7-18)17-24(37)35-12-10-34(11-13-35)22-3-1-2-20(14-22)26(29,30)31/h1-9,14-16H,10-13,17H2/b33-16+

InChIKey

FJMCOOXFXYTZAU-MHDJOFBISA-N

Compound name

N-[(E)-(2,4-dichlorophenyl)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]+	564.11758	226.9
[M+Na]+	586.09952	231.8
[M-H]-	562.10302	232.1
[M+NH4]+	581.14412	227.9
[M+K]+	602.07346	223.8
[M+H-H2O]+	546.10756	210.6
[M+HCOO]-	608.10850	229.8
[M+CH3COO]-	622.12415	254.3
[M+Na-2H]-	584.08497	225.2
[M]+	563.10975	225.4
[M]-	563.11085	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.11758

226.9

[M+Na]+

586.09952

231.8

[M-H]-

562.10302

232.1

[M+NH4]+

581.14412

227.9

[M+K]+

602.07346

223.8

[M+H-H2O]+

546.10756

210.6

[M+HCOO]-

608.10850

229.8

[M+CH3COO]-

622.12415

254.3

[M+Na-2H]-

584.08497

225.2

[M]+

563.10975

225.4

[M]-

563.11085

225.4

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

Chembl180393

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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