PubChemLite - Chembl76140 (C24H23ClFN3O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H23ClFN3O4/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

IHUXNXVIPZKNNG-UHFFFAOYSA-N

Compound name

7-[4-[2-(4-chlorophenyl)-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]+	472.14338	210.4
[M+Na]+	494.12532	218.1
[M-H]-	470.12882	213.9
[M+NH4]+	489.16992	215.0
[M+K]+	510.09926	210.4
[M+H-H2O]+	454.13336	198.0
[M+HCOO]-	516.13430	215.7
[M+CH3COO]-	530.14995	235.1
[M+Na-2H]-	492.11077	207.3
[M]+	471.13555	210.8
[M]-	471.13665	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.14338

210.4

[M+Na]+

494.12532

218.1

[M-H]-

470.12882

213.9

[M+NH4]+

489.16992

215.0

[M+K]+

510.09926

210.4

[M+H-H2O]+

454.13336

198.0

[M+HCOO]-

516.13430

215.7

[M+CH3COO]-

530.14995

235.1

[M+Na-2H]-

492.11077

207.3

[M]+

471.13555

210.8

[M]-

471.13665

210.8

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

Chembl76140

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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