PubChemLite - Schembl2686002 (C22H17Cl2F3N4O2)

Structural Information

Molecular Formula

SMILES

CNC(=O)CN(C1=C(C=CC(=C1)C(=O)NC2=CC=C(C=C2)C(F)(F)F)Cl)C3=C(C=CC=N3)Cl

InChI

InChI=1S/C22H17Cl2F3N4O2/c1-28-19(32)12-31(20-17(24)3-2-10-29-20)18-11-13(4-9-16(18)23)21(33)30-15-7-5-14(6-8-15)22(25,26)27/h2-11H,12H2,1H3,(H,28,32)(H,30,33)

InChIKey

OGONHQFOPUHELI-UHFFFAOYSA-N

Compound name

4-chloro-3-[(3-chloropyridin-2-yl)-[2-(methylamino)-2-oxoethyl]amino]-N-[4-(trifluoromethyl)phenyl]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]+	497.07533	210.1
[M+Na]+	519.05727	217.4
[M-H]-	495.06077	215.3
[M+NH4]+	514.10187	216.8
[M+K]+	535.03121	210.3
[M+H-H2O]+	479.06531	198.0
[M+HCOO]-	541.06625	219.9
[M+CH3COO]-	555.08190	245.0
[M+Na-2H]-	517.04272	210.4
[M]+	496.06750	211.6
[M]-	496.06860	211.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.07533

210.1

[M+Na]+

519.05727

217.4

[M-H]-

495.06077

215.3

[M+NH4]+

514.10187

216.8

[M+K]+

535.03121

210.3

[M+H-H2O]+

479.06531

198.0

[M+HCOO]-

541.06625

219.9

[M+CH3COO]-

555.08190

245.0

[M+Na-2H]-

517.04272

210.4

[M]+

496.06750

211.6

[M]-

496.06860

211.6

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

Schembl2686002

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe