PubChemLite - 1-cyclopropyl-6-fluoro-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid (C23H20F4N4O3)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C(=C32)C(F)(F)F)N4CCN(CC4)C5=CC=CC=N5)F)C(=O)O

InChI

InChI=1S/C23H20F4N4O3/c24-16-11-14-19(31(13-4-5-13)12-15(21(14)32)22(33)34)18(23(25,26)27)20(16)30-9-7-29(8-10-30)17-3-1-2-6-28-17/h1-3,6,11-13H,4-5,7-10H2,(H,33,34)

InChIKey

GRJJETOERCNXLN-UHFFFAOYSA-N

Compound name

1-cyclopropyl-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]+	477.15444	218.8
[M+Na]+	499.13638	228.3
[M-H]-	475.13988	220.5
[M+NH4]+	494.18098	216.5
[M+K]+	515.11032	218.3
[M+H-H2O]+	459.14442	203.4
[M+HCOO]-	521.14536	224.2
[M+CH3COO]-	535.16101	222.9
[M+Na-2H]-	497.12183	215.9
[M]+	476.14661	213.9
[M]-	476.14771	213.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.15444

218.8

[M+Na]+

499.13638

228.3

[M-H]-

475.13988

220.5

[M+NH4]+

494.18098

216.5

[M+K]+

515.11032

218.3

[M+H-H2O]+

459.14442

203.4

[M+HCOO]-

521.14536

224.2

[M+CH3COO]-

535.16101

222.9

[M+Na-2H]-

497.12183

215.9

[M]+

476.14661

213.9

[M]-

476.14771

213.9

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

1-cyclopropyl-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

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