2-{[6-(4-bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-n-(4-ethoxyphenyl)acetamide (C23H17BrF3N3O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H17BrF3N3O2S/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

OWKCCDAGYLDDTI-UHFFFAOYSA-N

Compound name

2-[[6-(4-bromophenyl)-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]+	536.024976	212.2
[M+Na]+	558.006918	224.1
[M-H]-	534.010424	215.8
[M+NH4]+	553.051523	219.3
[M+K]+	573.980858	208.7
[M+H-H2O]+	518.014960	199.6
[M+HCOO]-	580.015901	221.4
[M+CH3COO]-	594.031551	245.7
[M+Na-2H]-	555.992366	211.3
[M]+	535.01715142	224.0
[M]-	535.01824858	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

536.024976

212.2

[M+Na]+

558.006918

224.1

[M-H]-

534.010424

215.8

[M+NH4]+

553.051523

219.3

[M+K]+

573.980858

208.7

[M+H-H2O]+

518.014960

199.6

[M+HCOO]-

580.015901

221.4

[M+CH3COO]-

594.031551

245.7

[M+Na-2H]-

555.992366

211.3

[M]+

535.01715142

224.0

[M]-

535.01824858

224.0

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe