PubChemLite - Schembl2685801 (C21H15Cl2F3N4O2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(N=C1)N(CC(=O)N)C2=C(C=CC(=C2)C(=O)NC3=CC=C(C=C3)C(F)(F)F)Cl)Cl

InChI

InChI=1S/C21H15Cl2F3N4O2/c22-15-8-3-12(20(32)29-14-6-4-13(5-7-14)21(24,25)26)10-17(15)30(11-18(27)31)19-16(23)2-1-9-28-19/h1-10H,11H2,(H2,27,31)(H,29,32)

InChIKey

LLVCZHNGUDERCY-UHFFFAOYSA-N

Compound name

3-[(2-amino-2-oxoethyl)-(3-chloropyridin-2-yl)amino]-4-chloro-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]+	483.05971	205.7
[M+Na]+	505.04165	213.3
[M-H]-	481.04515	210.6
[M+NH4]+	500.08625	212.6
[M+K]+	521.01559	206.2
[M+H-H2O]+	465.04969	194.0
[M+HCOO]-	527.05063	215.3
[M+CH3COO]-	541.06628	242.4
[M+Na-2H]-	503.02710	205.6
[M]+	482.05188	206.0
[M]-	482.05298	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.05971

205.7

[M+Na]+

505.04165

213.3

[M-H]-

481.04515

210.6

[M+NH4]+

500.08625

212.6

[M+K]+

521.01559

206.2

[M+H-H2O]+

465.04969

194.0

[M+HCOO]-

527.05063

215.3

[M+CH3COO]-

541.06628

242.4

[M+Na-2H]-

503.02710

205.6

[M]+

482.05188

206.0

[M]-

482.05298

206.0

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

Schembl2685801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe