PubChemLite - 583840-04-4 (C20H14ClF3N4O4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)OC3=CC(=[N+](C=C3)[O-])C(=O)N

InChI

InChI=1S/C20H14ClF3N4O4/c21-16-6-3-12(9-15(16)20(22,23)24)27-19(30)26-11-1-4-13(5-2-11)32-14-7-8-28(31)17(10-14)18(25)29/h1-10H,(H2,25,29)(H2,26,27,30)

InChIKey

VYTLLTTWWZIYME-UHFFFAOYSA-N

Compound name

4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-1-oxidopyridin-1-ium-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]+	467.07286	200.7
[M+Na]+	489.05480	206.7
[M-H]-	465.05830	203.7
[M+NH4]+	484.09940	205.7
[M+K]+	505.02874	195.6
[M+H-H2O]+	449.06284	193.2
[M+HCOO]-	511.06378	214.0
[M+CH3COO]-	525.07943	226.8
[M+Na-2H]-	487.04025	204.2
[M]+	466.06503	196.4
[M]-	466.06613	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.07286

200.7

[M+Na]+

489.05480

206.7

[M-H]-

465.05830

203.7

[M+NH4]+

484.09940

205.7

[M+K]+

505.02874

195.6

[M+H-H2O]+

449.06284

193.2

[M+HCOO]-

511.06378

214.0

[M+CH3COO]-

525.07943

226.8

[M+Na-2H]-

487.04025

204.2

[M]+

466.06503

196.4

[M]-

466.06613

196.4

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

583840-04-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe