PubChemLite - 7-[4-[2-(4-bromophenyl)-2-oxo-ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid (C24H23BrFN3O4)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)CC(=O)C4=CC=C(C=C4)Br)F)C(=O)O

InChI

InChI=1S/C24H23BrFN3O4/c1-2-28-13-18(24(32)33)23(31)17-11-19(26)21(12-20(17)28)29-9-7-27(8-10-29)14-22(30)15-3-5-16(25)6-4-15/h3-6,11-13H,2,7-10,14H2,1H3,(H,32,33)

InChIKey

RRTFBPHCPPOBBQ-UHFFFAOYSA-N

Compound name

7-[4-[2-(4-bromophenyl)-2-oxoethyl]piperazin-1-yl]-1-ethyl-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]+	516.09288	214.2
[M+Na]+	538.07482	222.7
[M-H]-	514.07832	220.0
[M+NH4]+	533.11942	220.2
[M+K]+	554.04876	209.5
[M+H-H2O]+	498.08286	208.6
[M+HCOO]-	560.08380	222.1
[M+CH3COO]-	574.09945	238.0
[M+Na-2H]-	536.06027	212.3
[M]+	515.08505	230.5
[M]-	515.08615	230.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.09288

214.2

[M+Na]+

538.07482

222.7

[M-H]-

514.07832

220.0

[M+NH4]+

533.11942

220.2

[M+K]+

554.04876

209.5

[M+H-H2O]+

498.08286

208.6

[M+HCOO]-

560.08380

222.1

[M+CH3COO]-

574.09945

238.0

[M+Na-2H]-

536.06027

212.3

[M]+

515.08505

230.5

[M]-

515.08615

230.5

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

7-[4-[2-(4-bromophenyl)-2-oxo-ethyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxo-quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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