PubChemLite - 8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (C21H20F3N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20F3N5O4/c1-2-27-11-13(19(31)32)17(30)12-10-14(22)16(18(15(12)27)33-20(23)24)28-6-8-29(9-7-28)21-25-4-3-5-26-21/h3-5,10-11,20H,2,6-9H2,1H3,(H,31,32)

InChIKey

SNFVLKJJHIXRMH-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-1-ethyl-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)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]+	464.15401	211.3
[M+Na]+	486.13595	219.4
[M-H]-	462.13945	210.1
[M+NH4]+	481.18055	212.3
[M+K]+	502.10989	211.9
[M+H-H2O]+	446.14399	195.5
[M+HCOO]-	508.14493	216.8
[M+CH3COO]-	522.16058	234.4
[M+Na-2H]-	484.12140	208.6
[M]+	463.14618	207.8
[M]-	463.14728	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.15401

211.3

[M+Na]+

486.13595

219.4

[M-H]-

462.13945

210.1

[M+NH4]+

481.18055

212.3

[M+K]+

502.10989

211.9

[M+H-H2O]+

446.14399

195.5

[M+HCOO]-

508.14493

216.8

[M+CH3COO]-

522.16058

234.4

[M+Na-2H]-

484.12140

208.6

[M]+

463.14618

207.8

[M]-

463.14728

207.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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