PubChemLite - Afoxolaner (C26H17ClF9N3O3)

Structural Information

Molecular Formula

SMILES

C1C(=NOC1(C2=CC(=CC(=C2)Cl)C(F)(F)F)C(F)(F)F)C3=CC=C(C4=CC=CC=C43)C(=O)NCC(=O)NCC(F)(F)F

InChI

InChI=1S/C26H17ClF9N3O3/c27-15-8-13(7-14(9-15)25(31,32)33)23(26(34,35)36)10-20(39-42-23)18-5-6-19(17-4-2-1-3-16(17)18)22(41)37-11-21(40)38-12-24(28,29)30/h1-9H,10-12H2,(H,37,41)(H,38,40)

InChIKey

OXDDDHGGRFRLEE-UHFFFAOYSA-N

Compound name

4-[5-[3-chloro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]naphthalene-1-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]+	626.08878	208.1
[M+Na]+	648.07072	209.3
[M+NH4]+	643.11532	207.3
[M+K]+	664.04466	206.6
[M-H]-	624.07422	202.8
[M+Na-2H]-	646.05617	207.0
[M]+	625.08095	206.5
[M]-	625.08205	206.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

626.08878

208.1

[M+Na]+

648.07072

209.3

[M+NH4]+

643.11532

207.3

[M+K]+

664.04466

206.6

[M-H]-

624.07422

202.8

[M+Na-2H]-

646.05617

207.0

[M]+

625.08095

206.5

[M]-

625.08205

206.5

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

Afoxolaner

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe