PubChemLite - Schembl2685401 (C23H19Cl2F3N4O4)

Structural Information

Molecular Formula

SMILES

COCC1=CC(=C(N=C1)N(CC(=O)N)C2=C(C=CC(=C2)C(=O)NC3=CC=C(C=C3)OC(F)(F)F)Cl)Cl

InChI

InChI=1S/C23H19Cl2F3N4O4/c1-35-12-13-8-18(25)21(30-10-13)32(11-20(29)33)19-9-14(2-7-17(19)24)22(34)31-15-3-5-16(6-4-15)36-23(26,27)28/h2-10H,11-12H2,1H3,(H2,29,33)(H,31,34)

InChIKey

DQUAXWYLWLLDLL-UHFFFAOYSA-N

Compound name

3-[(2-amino-2-oxoethyl)-[3-chloro-5-(methoxymethyl)pyridin-2-yl]amino]-4-chloro-N-[4-(trifluoromethoxy)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]+	543.08083	219.0
[M+Na]+	565.06277	226.0
[M-H]-	541.06627	224.0
[M+NH4]+	560.10737	223.5
[M+K]+	581.03671	220.4
[M+H-H2O]+	525.07081	206.8
[M+HCOO]-	587.07175	228.3
[M+CH3COO]-	601.08740	253.6
[M+Na-2H]-	563.04822	217.7
[M]+	542.07300	223.0
[M]-	542.07410	223.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.08083

219.0

[M+Na]+

565.06277

226.0

[M-H]-

541.06627

224.0

[M+NH4]+

560.10737

223.5

[M+K]+

581.03671

220.4

[M+H-H2O]+

525.07081

206.8

[M+HCOO]-

587.07175

228.3

[M+CH3COO]-

601.08740

253.6

[M+Na-2H]-

563.04822

217.7

[M]+

542.07300

223.0

[M]-

542.07410

223.0

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

Schembl2685401

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe