PubChemLite - Monepantel (C20H13F6N3O2S)

Structural Information

Molecular Formula

SMILES

C[C@@](COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)SC(F)(F)F

InChI

InChI=1S/C20H13F6N3O2S/c1-18(10-28,11-31-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)32-20(24,25)26/h2-8H,11H2,1H3,(H,29,30)/t18-/m0/s1

InChIKey

WTERNLDOAPYGJD-SFHVURJKSA-N

Compound name

N-[(2S)-2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfanyl)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]+	474.07054	206.5
[M+Na]+	496.05248	214.3
[M-H]-	472.05598	205.5
[M+NH4]+	491.09708	211.2
[M+K]+	512.02642	210.0
[M+H-H2O]+	456.06052	186.9
[M+HCOO]-	518.06146	207.7
[M+CH3COO]-	532.07711	247.5
[M+Na-2H]-	494.03793	203.3
[M]+	473.06271	195.0
[M]-	473.06381	195.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

474.07054

206.5

[M+Na]+

496.05248

214.3

[M-H]-

472.05598

205.5

[M+NH4]+

491.09708

211.2

[M+K]+

512.02642

210.0

[M+H-H2O]+

456.06052

186.9

[M+HCOO]-

518.06146

207.7

[M+CH3COO]-

532.07711

247.5

[M+Na-2H]-

494.03793

203.3

[M]+

473.06271

195.0

[M]-

473.06381

195.0

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

Monepantel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe