PubChemLite - Monepantel sulfone (C20H13F6N3O4S)

Structural Information

Molecular Formula

SMILES

CC(COC1=C(C=CC(=C1)C#N)C(F)(F)F)(C#N)NC(=O)C2=CC=C(C=C2)S(=O)(=O)C(F)(F)F

InChI

InChI=1S/C20H13F6N3O4S/c1-18(10-28,11-33-16-8-12(9-27)2-7-15(16)19(21,22)23)29-17(30)13-3-5-14(6-4-13)34(31,32)20(24,25)26/h2-8H,11H2,1H3,(H,29,30)

InChIKey

JTMLMJOBCBXFES-UHFFFAOYSA-N

Compound name

N-[2-cyano-1-[5-cyano-2-(trifluoromethyl)phenoxy]propan-2-yl]-4-(trifluoromethylsulfonyl)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]+	506.06038	216.0
[M+Na]+	528.04232	223.3
[M-H]-	504.04582	215.0
[M+NH4]+	523.08692	219.4
[M+K]+	544.01626	220.3
[M+H-H2O]+	488.05036	196.5
[M+HCOO]-	550.05130	216.5
[M+CH3COO]-	564.06695	249.4
[M+Na-2H]-	526.02777	213.5
[M]+	505.05255	204.6
[M]-	505.05365	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.06038

216.0

[M+Na]+

528.04232

223.3

[M-H]-

504.04582

215.0

[M+NH4]+

523.08692

219.4

[M+K]+

544.01626

220.3

[M+H-H2O]+

488.05036

196.5

[M+HCOO]-

550.05130

216.5

[M+CH3COO]-

564.06695

249.4

[M+Na-2H]-

526.02777

213.5

[M]+

505.05255

204.6

[M]-

505.05365

204.6

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

Monepantel sulfone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe