2-{[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-n-(4-ethoxyphenyl)acetamide (C23H17ClF3N3O2S)

Structural Information

Molecular Formula

SMILES

CCOC1=CC=C(C=C1)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)Cl)C(F)(F)F)C#N

InChI

InChI=1S/C23H17ClF3N3O2S/c1-2-32-17-9-7-16(8-10-17)29-21(31)13-33-22-18(12-28)19(23(25,26)27)11-20(30-22)14-3-5-15(24)6-4-14/h3-11H,2,13H2,1H3,(H,29,31)

InChIKey

IIPDPWZXNSFQJA-UHFFFAOYSA-N

Compound name

2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-ethoxyphenyl)acetamide

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]+	492.075476	214.5
[M+Na]+	514.057418	224.9
[M-H]-	490.060924	217.2
[M+NH4]+	509.102023	220.5
[M+K]+	530.031358	215.7
[M+H-H2O]+	474.065460	196.5
[M+HCOO]-	536.066401	219.4
[M+CH3COO]-	550.082051	243.5
[M+Na-2H]-	512.042866	212.1
[M]+	491.06765142	212.0
[M]-	491.06874858	212.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.075476

214.5

[M+Na]+

514.057418

224.9

[M-H]-

490.060924

217.2

[M+NH4]+

509.102023

220.5

[M+K]+

530.031358

215.7

[M+H-H2O]+

474.065460

196.5

[M+HCOO]-

536.066401

219.4

[M+CH3COO]-

550.082051

243.5

[M+Na-2H]-

512.042866

212.1

[M]+

491.06765142

212.0

[M]-

491.06874858

212.0

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

2-{[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-n-(4-ethoxyphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe