PubChemLite - 3-quinolinecarboxylic acid, 7-[4-[(2e)-2-(4-bromophenyl)-2-(hydroxyimino)ethyl]-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo- (C25H24BrFN4O4)

Structural Information

Molecular Formula

SMILES

C1CC1N2C=C(C(=O)C3=CC(=C(C=C32)N4CCN(CC4)C/C(=N/O)/C5=CC=C(C=C5)Br)F)C(=O)O

InChI

InChI=1S/C25H24BrFN4O4/c26-16-3-1-15(2-4-16)21(28-35)14-29-7-9-30(10-8-29)23-12-22-18(11-20(23)27)24(32)19(25(33)34)13-31(22)17-5-6-17/h1-4,11-13,17,35H,5-10,14H2,(H,33,34)/b28-21-

InChIKey

VCTRPPUUNZBVAJ-HFTWOUSFSA-N

Compound name

7-[4-[(2E)-2-(4-bromophenyl)-2-hydroxyiminoethyl]piperazin-1-yl]-1-cyclopropyl-6-fluoro-4-oxoquinoline-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]+	543.10378	221.7
[M+Na]+	565.08572	230.6
[M-H]-	541.08922	230.0
[M+NH4]+	560.13032	222.3
[M+K]+	581.05966	216.0
[M+H-H2O]+	525.09376	216.4
[M+HCOO]-	587.09470	231.2
[M+CH3COO]-	601.11035	228.1
[M+Na-2H]-	563.07117	220.0
[M]+	542.09595	237.8
[M]-	542.09705	237.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.10378

221.7

[M+Na]+

565.08572

230.6

[M-H]-

541.08922

230.0

[M+NH4]+

560.13032

222.3

[M+K]+

581.05966

216.0

[M+H-H2O]+

525.09376

216.4

[M+HCOO]-

587.09470

231.2

[M+CH3COO]-

601.11035

228.1

[M+Na-2H]-

563.07117

220.0

[M]+

542.09595

237.8

[M]-

542.09705

237.8

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

3-quinolinecarboxylic acid, 7-[4-[(2e)-2-(4-bromophenyl)-2-(hydroxyimino)ethyl]-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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