PubChemLite - 3-quinolinecarboxylic acid, 7-[4-[2-(4-bromophenyl)-2-oxoethyl]-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo- (C25H23BrFN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H23BrFN3O4/c26-16-3-1-15(2-4-16)23(31)14-28-7-9-29(10-8-28)22-12-21-18(11-20(22)27)24(32)19(25(33)34)13-30(21)17-5-6-17/h1-4,11-13,17H,5-10,14H2,(H,33,34)

InChIKey

MSADKBHIMWTYRR-UHFFFAOYSA-N

Compound name

7-[4-[2-(4-bromophenyl)-2-oxoethyl]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]+	528.09288	220.7
[M+Na]+	550.07482	230.4
[M-H]-	526.07832	229.1
[M+NH4]+	545.11942	222.1
[M+K]+	566.04876	216.2
[M+H-H2O]+	510.08286	215.6
[M+HCOO]-	572.08380	229.2
[M+CH3COO]-	586.09945	227.5
[M+Na-2H]-	548.06027	218.1
[M]+	527.08505	237.4
[M]-	527.08615	237.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.09288

220.7

[M+Na]+

550.07482

230.4

[M-H]-

526.07832

229.1

[M+NH4]+

545.11942

222.1

[M+K]+

566.04876

216.2

[M+H-H2O]+

510.08286

215.6

[M+HCOO]-

572.08380

229.2

[M+CH3COO]-

586.09945

227.5

[M+Na-2H]-

548.06027

218.1

[M]+

527.08505

237.4

[M]-

527.08615

237.4

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-[2-(4-bromophenyl)-2-oxoethyl]-1-piperazinyl]-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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