PubChemLite - 6-fluoro-1-methyl-4-oxo-7-[4-(2-pyridyl)piperazin-1-yl]-8-(trifluoromethyl)quinoline-3-carboxylic acid (C21H18F4N4O3)

Structural Information

Molecular Formula

SMILES

CN1C=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/C21H18F4N4O3/c1-27-11-13(20(31)32)19(30)12-10-14(22)18(16(17(12)27)21(23,24)25)29-8-6-28(7-9-29)15-4-2-3-5-26-15/h2-5,10-11H,6-9H2,1H3,(H,31,32)

InChIKey

PCYAAWUZIWAIAL-UHFFFAOYSA-N

Compound name

6-fluoro-1-methyl-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]+	451.13878	209.9
[M+Na]+	473.12072	219.2
[M-H]-	449.12422	209.1
[M+NH4]+	468.16532	213.3
[M+K]+	489.09466	210.9
[M+H-H2O]+	433.12876	194.5
[M+HCOO]-	495.12970	215.0
[M+CH3COO]-	509.14535	231.0
[M+Na-2H]-	471.10617	208.4
[M]+	450.13095	203.4
[M]-	450.13205	203.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.13878

209.9

[M+Na]+

473.12072

219.2

[M-H]-

449.12422

209.1

[M+NH4]+

468.16532

213.3

[M+K]+

489.09466

210.9

[M+H-H2O]+

433.12876

194.5

[M+HCOO]-

495.12970

215.0

[M+CH3COO]-

509.14535

231.0

[M+Na-2H]-

471.10617

208.4

[M]+

450.13095

203.4

[M]-

450.13205

203.4

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

6-fluoro-1-methyl-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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