PubChemLite - 1-cyclopropyl-8-(difluoromethoxy)-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (C22H20F3N5O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20F3N5O4/c23-15-10-13-16(30(12-2-3-12)11-14(18(13)31)20(32)33)19(34-21(24)25)17(15)28-6-8-29(9-7-28)22-26-4-1-5-27-22/h1,4-5,10-12,21H,2-3,6-9H2,(H,32,33)

InChIKey

XPIOXYHBJMSKMA-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-(difluoromethoxy)-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]+	476.15401	221.1
[M+Na]+	498.13595	230.1
[M-H]-	474.13945	222.7
[M+NH4]+	493.18055	217.2
[M+K]+	514.10989	220.4
[M+H-H2O]+	458.14399	205.8
[M+HCOO]-	520.14493	227.3
[M+CH3COO]-	534.16058	224.8
[M+Na-2H]-	496.12140	217.2
[M]+	475.14618	218.7
[M]-	475.14728	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

476.15401

221.1

[M+Na]+

498.13595

230.1

[M-H]-

474.13945

222.7

[M+NH4]+

493.18055

217.2

[M+K]+

514.10989

220.4

[M+H-H2O]+

458.14399

205.8

[M+HCOO]-

520.14493

227.3

[M+CH3COO]-

534.16058

224.8

[M+Na-2H]-

496.12140

217.2

[M]+

475.14618

218.7

[M]-

475.14728

218.7

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

1-cyclopropyl-8-(difluoromethoxy)-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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