PubChemLite - 1-ethyl-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid (C22H20F4N4O3)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)(F)F)N3CCN(CC3)C4=CC=CC=N4)F)C(=O)O

InChI

InChI=1S/C22H20F4N4O3/c1-2-28-12-14(21(32)33)20(31)13-11-15(23)19(17(18(13)28)22(24,25)26)30-9-7-29(8-10-30)16-5-3-4-6-27-16/h3-6,11-12H,2,7-10H2,1H3,(H,32,33)

InChIKey

GPTSJBNYRHDTMF-UHFFFAOYSA-N

Compound name

1-ethyl-6-fluoro-4-oxo-7-(4-pyridin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)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]+	465.15444	214.3
[M+Na]+	487.13638	223.1
[M-H]-	463.13988	213.2
[M+NH4]+	482.18098	217.0
[M+K]+	503.11032	214.6
[M+H-H2O]+	447.14442	198.6
[M+HCOO]-	509.14536	219.0
[M+CH3COO]-	523.16101	233.8
[M+Na-2H]-	485.12183	212.2
[M]+	464.14661	208.0
[M]-	464.14771	208.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.15444

214.3

[M+Na]+

487.13638

223.1

[M-H]-

463.13988

213.2

[M+NH4]+

482.18098

217.0

[M+K]+

503.11032

214.6

[M+H-H2O]+

447.14442

198.6

[M+HCOO]-

509.14536

219.0

[M+CH3COO]-

523.16101

233.8

[M+Na-2H]-

485.12183

212.2

[M]+

464.14661

208.0

[M]-

464.14771

208.0

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

1-ethyl-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe