PubChemLite - Benzoic acid, 2-((8-(trifluoromethyl)-4-quinolinyl)amino)-, 2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl ester (C29H26ClF3N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC=C(C4=NC=C3)C(F)(F)F)C5=CC(=CC=C5)Cl

InChI

InChI=1S/C29H26ClF3N4O2/c30-20-5-3-6-21(19-20)37-15-13-36(14-16-37)17-18-39-28(38)23-7-1-2-10-25(23)35-26-11-12-34-27-22(26)8-4-9-24(27)29(31,32)33/h1-12,19H,13-18H2,(H,34,35)

InChIKey

KNIBZGLUNOLSGN-UHFFFAOYSA-N

Compound name

2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl 2-[[8-(trifluoromethyl)quinolin-4-yl]amino]benzoate

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]+	555.17688	233.1
[M+Na]+	577.15882	238.1
[M-H]-	553.16232	236.8
[M+NH4]+	572.20342	233.6
[M+K]+	593.13276	228.4
[M+H-H2O]+	537.16686	215.7
[M+HCOO]-	599.16780	236.6
[M+CH3COO]-	613.18345	236.3
[M+Na-2H]-	575.14427	232.7
[M]+	554.16905	229.2
[M]-	554.17015	229.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.17688

233.1

[M+Na]+

577.15882

238.1

[M-H]-

553.16232

236.8

[M+NH4]+

572.20342

233.6

[M+K]+

593.13276

228.4

[M+H-H2O]+

537.16686

215.7

[M+HCOO]-

599.16780

236.6

[M+CH3COO]-

613.18345

236.3

[M+Na-2H]-

575.14427

232.7

[M]+

554.16905

229.2

[M]-

554.17015

229.2

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

Benzoic acid, 2-((8-(trifluoromethyl)-4-quinolinyl)amino)-, 2-(4-(3-chlorophenyl)-1-piperazinyl)ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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