PubChemLite - 3-pyridinecarboxylic acid, 2-((3-((trifluoromethyl)thio)phenyl)amino)-, 2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl ester, dihydrochloride (C25H24ClF3N4O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC(=O)C2=C(N=CC=C2)NC3=CC(=CC=C3)SC(F)(F)F)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C25H24ClF3N4O2S/c26-18-4-1-6-20(16-18)33-12-10-32(11-13-33)14-15-35-24(34)22-8-3-9-30-23(22)31-19-5-2-7-21(17-19)36-25(27,28)29/h1-9,16-17H,10-15H2,(H,30,31)

InChIKey

UMHCAQGCRPSSAJ-UHFFFAOYSA-N

Compound name

2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[3-(trifluoromethylsulfanyl)anilino]pyridine-3-carboxylate

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]+	537.13332	220.7
[M+Na]+	559.11526	225.8
[M-H]-	535.11876	223.9
[M+NH4]+	554.15986	222.1
[M+K]+	575.08920	216.5
[M+H-H2O]+	519.12330	205.7
[M+HCOO]-	581.12424	222.0
[M+CH3COO]-	595.13989	224.8
[M+Na-2H]-	557.10071	219.0
[M]+	536.12549	218.8
[M]-	536.12659	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

537.13332

220.7

[M+Na]+

559.11526

225.8

[M-H]-

535.11876

223.9

[M+NH4]+

554.15986

222.1

[M+K]+

575.08920

216.5

[M+H-H2O]+

519.12330

205.7

[M+HCOO]-

581.12424

222.0

[M+CH3COO]-

595.13989

224.8

[M+Na-2H]-

557.10071

219.0

[M]+

536.12549

218.8

[M]-

536.12659

218.8

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

3-pyridinecarboxylic acid, 2-((3-((trifluoromethyl)thio)phenyl)amino)-, 2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl ester, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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