4-[4-[[[[2-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-n-methyl-2-pyridinecarboxamide (C21H16ClF3N4O3)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC=CC(=C3Cl)C(F)(F)F

InChI

InChI=1S/C21H16ClF3N4O3/c1-26-19(30)17-11-14(9-10-27-17)32-13-7-5-12(6-8-13)28-20(31)29-16-4-2-3-15(18(16)22)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)

InChIKey

JWAKXXCHFJSKRN-UHFFFAOYSA-N

Compound name

4-[4-[[2-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-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]+	465.093576	204.2
[M+Na]+	487.075518	211.2
[M-H]-	463.079024	209.0
[M+NH4]+	482.120123	210.8
[M+K]+	503.049458	204.8
[M+H-H2O]+	447.083560	191.6
[M+HCOO]-	509.084501	218.9
[M+CH3COO]-	523.100151	237.3
[M+Na-2H]-	485.060966	206.5
[M]+	464.08575142	203.5
[M]-	464.08684858	203.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.093576

204.2

[M+Na]+

487.075518

211.2

[M-H]-

463.079024

209.0

[M+NH4]+

482.120123

210.8

[M+K]+

503.049458

204.8

[M+H-H2O]+

447.083560

191.6

[M+HCOO]-

509.084501

218.9

[M+CH3COO]-

523.100151

237.3

[M+Na-2H]-

485.060966

206.5

[M]+

464.08575142

203.5

[M]-

464.08684858

203.5

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

4-[4-[[[[2-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-n-methyl-2-pyridinecarboxamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe