PubChemLite - 3-quinolinecarboxylic acid, 7-[4-[(2e)-2-(4-bromophenyl)-2-(hydroxyimino)ethyl]-1-piperazinyl]-1-ethyl-6-fluoro-1,4-dihydro-4-oxo- (C24H24BrFN4O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H24BrFN4O4/c1-2-29-13-18(24(32)33)23(31)17-11-19(26)22(12-21(17)29)30-9-7-28(8-10-30)14-20(27-34)15-3-5-16(25)6-4-15/h3-6,11-13,34H,2,7-10,14H2,1H3,(H,32,33)/b27-20-

InChIKey

ZHDMGBJOKMJQNX-OOAXWGSJSA-N

Compound name

7-[4-[(2E)-2-(4-bromophenyl)-2-hydroxyiminoethyl]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]+	531.10378	216.7
[M+Na]+	553.08572	224.2
[M-H]-	529.08922	222.4
[M+NH4]+	548.13032	221.8
[M+K]+	569.05966	211.0
[M+H-H2O]+	513.09376	210.6
[M+HCOO]-	575.09470	225.5
[M+CH3COO]-	589.11035	242.4
[M+Na-2H]-	551.07117	215.6
[M]+	530.09595	232.3
[M]-	530.09705	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.10378

216.7

[M+Na]+

553.08572

224.2

[M-H]-

529.08922

222.4

[M+NH4]+

548.13032

221.8

[M+K]+

569.05966

211.0

[M+H-H2O]+

513.09376

210.6

[M+HCOO]-

575.09470

225.5

[M+CH3COO]-

589.11035

242.4

[M+Na-2H]-

551.07117

215.6

[M]+

530.09595

232.3

[M]-

530.09705

232.3

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-ethyl-6-fluoro-1,4-dihydro-4-oxo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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