PubChemLite - 3-pyridinecarboxylic acid, 2-((3-((trifluoromethyl)thio)phenyl)amino)-, 2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl ester, dihydrochloride (C26H24F6N4O2S)

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)C(F)(F)F

InChI

InChI=1S/C26H24F6N4O2S/c27-25(28,29)18-4-1-6-20(16-18)36-12-10-35(11-13-36)14-15-38-24(37)22-8-3-9-33-23(22)34-19-5-2-7-21(17-19)39-26(30,31)32/h1-9,16-17H,10-15H2,(H,33,34)

InChIKey

HKMPZFKQVZYOEM-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethyl)phenyl]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]+	571.15968	230.2
[M+Na]+	593.14162	234.8
[M-H]-	569.14512	229.5
[M+NH4]+	588.18622	229.1
[M+K]+	609.11556	225.4
[M+H-H2O]+	553.14966	212.4
[M+HCOO]-	615.15060	230.9
[M+CH3COO]-	629.16625	249.9
[M+Na-2H]-	591.12707	227.8
[M]+	570.15185	222.3
[M]-	570.15295	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

571.15968

230.2

[M+Na]+

593.14162

234.8

[M-H]-

569.14512

229.5

[M+NH4]+

588.18622

229.1

[M+K]+

609.11556

225.4

[M+H-H2O]+

553.14966

212.4

[M+HCOO]-

615.15060

230.9

[M+CH3COO]-

629.16625

249.9

[M+Na-2H]-

591.12707

227.8

[M]+

570.15185

222.3

[M]-

570.15295

222.3

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-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl ester, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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