PubChemLite - 3-quinolinecarboxylic acid, 8-chloro-6-fluoro-1,4-dihydro-4-oxo-7-[4-(2-pyridinyl)-1-piperazinyl]-1-[4-(1h-1,2,4-triazol-1-ylmethyl)phenyl]- (C28H23ClFN7O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=CC=N2)C3=C(C=C4C(=C3Cl)N(C=C(C4=O)C(=O)O)C5=CC=C(C=C5)CN6C=NC=N6)F

InChI

InChI=1S/C28H23ClFN7O3/c29-24-25-20(13-22(30)26(24)35-11-9-34(10-12-35)23-3-1-2-8-32-23)27(38)21(28(39)40)15-37(25)19-6-4-18(5-7-19)14-36-17-31-16-33-36/h1-8,13,15-17H,9-12,14H2,(H,39,40)

InChIKey

QJHDPXFIQDELPV-UHFFFAOYSA-N

Compound name

8-chloro-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-1-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinoline-3-carboxylic acid

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]+	560.16078	232.1
[M+Na]+	582.14272	241.1
[M-H]-	558.14622	237.5
[M+NH4]+	577.18732	228.4
[M+K]+	598.11666	230.0
[M+H-H2O]+	542.15076	214.7
[M+HCOO]-	604.15170	234.9
[M+CH3COO]-	618.16735	235.8
[M+Na-2H]-	580.12817	229.0
[M]+	559.15295	232.2
[M]-	559.15405	232.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

560.16078

232.1

[M+Na]+

582.14272

241.1

[M-H]-

558.14622

237.5

[M+NH4]+

577.18732

228.4

[M+K]+

598.11666

230.0

[M+H-H2O]+

542.15076

214.7

[M+HCOO]-

604.15170

234.9

[M+CH3COO]-

618.16735

235.8

[M+Na-2H]-

580.12817

229.0

[M]+

559.15295

232.2

[M]-

559.15405

232.2

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

3-quinolinecarboxylic acid, 8-chloro-6-fluoro-1,4-dihydro-4-oxo-7-[4-(2-pyridinyl)-1-piperazinyl]-1-[4-(1h-1,2,4-triazol-1-ylmethyl)phenyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe