PubChemLite - Piperazineethanol, 4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, n-(7-chloro-4-quinolyl)anthranilate, dihydrochloride (C29H26ClF3N4O2)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=C4C=CC(=CC4=NC=C3)Cl)C5=CC=CC(=C5)C(F)(F)F

InChI

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

InChIKey

XBVLEIVXSOQLFB-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[(7-chloroquinolin-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.

Piperazineethanol, 4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, n-(7-chloro-4-quinolyl)anthranilate, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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