PubChemLite - 1-cyclopropyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)-8-(trifluoromethyl)quinoline-3-carboxylic acid (C22H19F4N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H19F4N5O3/c23-15-10-13-17(31(12-2-3-12)11-14(19(13)32)20(33)34)16(22(24,25)26)18(15)29-6-8-30(9-7-29)21-27-4-1-5-28-21/h1,4-5,10-12H,2-3,6-9H2,(H,33,34)

InChIKey

CMFWDOVSBQURJS-UHFFFAOYSA-N

Compound name

1-cyclopropyl-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]+	478.14968	223.4
[M+Na]+	500.13162	233.3
[M-H]-	476.13512	223.9
[M+NH4]+	495.17622	219.7
[M+K]+	516.10556	222.6
[M+H-H2O]+	460.13966	207.6
[M+HCOO]-	522.14060	227.8
[M+CH3COO]-	536.15625	226.9
[M+Na-2H]-	498.11707	220.6
[M]+	477.14185	218.6
[M]-	477.14295	218.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.14968

223.4

[M+Na]+

500.13162

233.3

[M-H]-

476.13512

223.9

[M+NH4]+

495.17622

219.7

[M+K]+

516.10556

222.6

[M+H-H2O]+

460.13966

207.6

[M+HCOO]-

522.14060

227.8

[M+CH3COO]-

536.15625

226.9

[M+Na-2H]-

498.11707

220.6

[M]+

477.14185

218.6

[M]-

477.14295

218.6

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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