PubChemLite - 3-pyridinecarboxylic acid, 2-((3-chloro-2-methylphenyl)amino)-, 2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl ester, dihydrochloride (C26H26ClF3N4O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC=C1Cl)NC2=C(C=CC=N2)C(=O)OCCN3CCN(CC3)C4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C26H26ClF3N4O2/c1-18-22(27)8-3-9-23(18)32-24-21(7-4-10-31-24)25(35)36-16-15-33-11-13-34(14-12-33)20-6-2-5-19(17-20)26(28,29)30/h2-10,17H,11-16H2,1H3,(H,31,32)

InChIKey

RERKEXAEISSDPZ-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-(3-chloro-2-methylanilino)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]+	519.17688	224.4
[M+Na]+	541.15882	229.7
[M-H]-	517.16232	227.8
[M+NH4]+	536.20342	225.9
[M+K]+	557.13276	220.8
[M+H-H2O]+	501.16686	208.1
[M+HCOO]-	563.16780	229.5
[M+CH3COO]-	577.18345	243.9
[M+Na-2H]-	539.14427	222.6
[M]+	518.16905	220.8
[M]-	518.17015	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.17688

224.4

[M+Na]+

541.15882

229.7

[M-H]-

517.16232

227.8

[M+NH4]+

536.20342

225.9

[M+K]+

557.13276

220.8

[M+H-H2O]+

501.16686

208.1

[M+HCOO]-

563.16780

229.5

[M+CH3COO]-

577.18345

243.9

[M+Na-2H]-

539.14427

222.6

[M]+

518.16905

220.8

[M]-

518.17015

220.8

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-chloro-2-methylphenyl)amino)-, 2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl ester, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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