PubChemLite - 7-[4-(4-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,8-naphthyridine-3-carboxylic acid (C28H23ClFN7O3)

Structural Information

Molecular Formula

SMILES

C1CN(CCN1C2=CC=C(C=C2)Cl)C3=C(C=C4C(=O)C(=CN(C4=N3)C5=CC=CC(=C5)CN6C=NC=N6)C(=O)O)F

InChI

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

InChIKey

MEGCBGLRBFNLBT-UHFFFAOYSA-N

Compound name

7-[4-(4-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,8-naphthyridine-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.

7-[4-(4-chlorophenyl)piperazin-1-yl]-6-fluoro-4-oxo-1-[3-(1,2,4-triazol-1-ylmethyl)phenyl]-1,8-naphthyridine-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe