PubChemLite - 1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid (C21H19F4N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H19F4N5O3/c1-2-28-11-13(19(32)33)18(31)12-10-14(22)17(15(16(12)28)21(23,24)25)29-6-8-30(9-7-29)20-26-4-3-5-27-20/h3-5,10-11H,2,6-9H2,1H3,(H,32,33)

InChIKey

HMOMBRMVSHQERN-UHFFFAOYSA-N

Compound name

1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-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]+	466.14968	215.3
[M+Na]+	488.13162	224.5
[M-H]-	464.13512	213.1
[M+NH4]+	483.17622	216.6
[M+K]+	504.10556	215.7
[M+H-H2O]+	448.13966	199.2
[M+HCOO]-	510.14060	218.9
[M+CH3COO]-	524.15625	233.7
[M+Na-2H]-	486.11707	213.7
[M]+	465.14185	209.2
[M]-	465.14295	209.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.14968

215.3

[M+Na]+

488.13162

224.5

[M-H]-

464.13512

213.1

[M+NH4]+

483.17622

216.6

[M+K]+

504.10556

215.7

[M+H-H2O]+

448.13966

199.2

[M+HCOO]-

510.14060

218.9

[M+CH3COO]-

524.15625

233.7

[M+Na-2H]-

486.11707

213.7

[M]+

465.14185

209.2

[M]-

465.14295

209.2

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-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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