PubChemLite - Piperazineethanol, 4-(3-(trifluoromethylthio)phenyl)-, n-(7-chloro-4-quinolyl)anthranilate, dihydrochloride (C29H26ClF3N4O2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H26ClF3N4O2S/c30-20-8-9-23-26(10-11-34-27(23)18-20)35-25-7-2-1-6-24(25)28(38)39-17-16-36-12-14-37(15-13-36)21-4-3-5-22(19-21)40-29(31,32)33/h1-11,18-19H,12-17H2,(H,34,35)

InChIKey

UCKXYPLEJSZYDX-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethylsulfanyl)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]+	587.14898	233.7
[M+Na]+	609.13092	239.0
[M-H]-	585.13442	237.3
[M+NH4]+	604.17552	233.9
[M+K]+	625.10486	229.0
[M+H-H2O]+	569.13896	218.0
[M+HCOO]-	631.13990	233.3
[M+CH3COO]-	645.15555	236.8
[M+Na-2H]-	607.11637	232.8
[M]+	586.14115	232.4
[M]-	586.14225	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

587.14898

233.7

[M+Na]+

609.13092

239.0

[M-H]-

585.13442

237.3

[M+NH4]+

604.17552

233.9

[M+K]+

625.10486

229.0

[M+H-H2O]+

569.13896

218.0

[M+HCOO]-

631.13990

233.3

[M+CH3COO]-

645.15555

236.8

[M+Na-2H]-

607.11637

232.8

[M]+

586.14115

232.4

[M]-

586.14225

232.4

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

Piperazineethanol, 4-(3-(trifluoromethylthio)phenyl)-, n-(7-chloro-4-quinolyl)anthranilate, dihydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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