PubChemLite - 8-(difluoromethoxy)-6-fluoro-1-methyl-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (C20H18F3N5O4)

Structural Information

Molecular Formula

SMILES

CN1C=C(C(=O)C2=CC(=C(C(=C21)OC(F)F)N3CCN(CC3)C4=NC=CC=N4)F)C(=O)O

InChI

InChI=1S/C20H18F3N5O4/c1-26-10-12(18(30)31)16(29)11-9-13(21)15(17(14(11)26)32-19(22)23)27-5-7-28(8-6-27)20-24-3-2-4-25-20/h2-4,9-10,19H,5-8H2,1H3,(H,30,31)

InChIKey

JUDIRDPSSBVSCK-UHFFFAOYSA-N

Compound name

8-(difluoromethoxy)-6-fluoro-1-methyl-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]+	450.13838	207.1
[M+Na]+	472.12032	215.7
[M-H]-	448.12382	206.1
[M+NH4]+	467.16492	208.7
[M+K]+	488.09426	208.3
[M+H-H2O]+	432.12836	191.6
[M+HCOO]-	494.12930	213.0
[M+CH3COO]-	508.14495	231.6
[M+Na-2H]-	470.10577	204.9
[M]+	449.13055	203.3
[M]-	449.13165	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.13838

207.1

[M+Na]+

472.12032

215.7

[M-H]-

448.12382

206.1

[M+NH4]+

467.16492

208.7

[M+K]+

488.09426

208.3

[M+H-H2O]+

432.12836

191.6

[M+HCOO]-

494.12930

213.0

[M+CH3COO]-

508.14495

231.6

[M+Na-2H]-

470.10577

204.9

[M]+

449.13055

203.3

[M]-

449.13165

203.3

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

8-(difluoromethoxy)-6-fluoro-1-methyl-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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