PubChemLite - 1-cyclopropyl-8-(difluoromethyl)-6-fluoro-4-oxo-7-(4-pyrimidin-2-ylpiperazin-1-yl)quinoline-3-carboxylic acid (C22H20F3N5O3)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20F3N5O3/c23-15-10-13-17(30(12-2-3-12)11-14(19(13)31)21(32)33)16(20(24)25)18(15)28-6-8-29(9-7-28)22-26-4-1-5-27-22/h1,4-5,10-12,20H,2-3,6-9H2,(H,32,33)

InChIKey

CAYORHSRNATBQW-UHFFFAOYSA-N

Compound name

1-cyclopropyl-8-(difluoromethyl)-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]+	460.15910	218.5
[M+Na]+	482.14104	227.9
[M-H]-	458.14454	220.1
[M+NH4]+	477.18564	215.4
[M+K]+	498.11498	217.5
[M+H-H2O]+	442.14908	203.3
[M+HCOO]-	504.15002	224.7
[M+CH3COO]-	518.16567	222.5
[M+Na-2H]-	480.12649	214.4
[M]+	459.15127	214.8
[M]-	459.15237	214.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.15910

218.5

[M+Na]+

482.14104

227.9

[M-H]-

458.14454

220.1

[M+NH4]+

477.18564

215.4

[M+K]+

498.11498

217.5

[M+H-H2O]+

442.14908

203.3

[M+HCOO]-

504.15002

224.7

[M+CH3COO]-

518.16567

222.5

[M+Na-2H]-

480.12649

214.4

[M]+

459.15127

214.8

[M]-

459.15237

214.8

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

1-cyclopropyl-8-(difluoromethyl)-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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