2-{[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-n-(2,5-dimethylphenyl)acetamide (C23H17ClF3N3OS)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C)NC(=O)CSC2=C(C(=CC(=N2)C3=CC=C(C=C3)Cl)C(F)(F)F)C#N

InChI

InChI=1S/C23H17ClF3N3OS/c1-13-3-4-14(2)19(9-13)29-21(31)12-32-22-17(11-28)18(23(25,26)27)10-20(30-22)15-5-7-16(24)8-6-15/h3-10H,12H2,1-2H3,(H,29,31)

InChIKey

FPFBWKVRGYZIGL-UHFFFAOYSA-N

Compound name

2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(2,5-dimethylphenyl)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]+	476.080576	212.7
[M+Na]+	498.062518	224.1
[M-H]-	474.066024	215.8
[M+NH4]+	493.107123	219.6
[M+K]+	514.036458	214.3
[M+H-H2O]+	458.070560	195.1
[M+HCOO]-	520.071501	217.4
[M+CH3COO]-	534.087151	242.8
[M+Na-2H]-	496.047966	209.4
[M]+	475.07275142	209.4
[M]-	475.07384858	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.080576

212.7

[M+Na]+

498.062518

224.1

[M-H]-

474.066024

215.8

[M+NH4]+

493.107123

219.6

[M+K]+

514.036458

214.3

[M+H-H2O]+

458.070560

195.1

[M+HCOO]-

520.071501

217.4

[M+CH3COO]-

534.087151

242.8

[M+Na-2H]-

496.047966

209.4

[M]+

475.07275142

209.4

[M]-

475.07384858

209.4

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-(2,5-dimethylphenyl)acetamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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