PubChemLite - 1-ethyl-6-fluoro-7-[4-[(2z)-2-hydroxyimino-2-(2-thienyl)ethyl]piperazin-1-yl]-4-oxo-quinoline-3-carboxylic acid (C22H23FN4O4S)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C=C21)N3CCN(CC3)C/C(=N/O)/C4=CC=CS4)F)C(=O)O

InChI

InChI=1S/C22H23FN4O4S/c1-2-26-12-15(22(29)30)21(28)14-10-16(23)19(11-18(14)26)27-7-5-25(6-8-27)13-17(24-31)20-4-3-9-32-20/h3-4,9-12,31H,2,5-8,13H2,1H3,(H,29,30)/b24-17-

InChIKey

APAFDJJRIGHJQN-ULJHMMPZSA-N

Compound name

1-ethyl-6-fluoro-7-[4-[(2Z)-2-hydroxyimino-2-thiophen-2-ylethyl]piperazin-1-yl]-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]+	459.14968	205.6
[M+Na]+	481.13162	212.8
[M-H]-	457.13512	210.1
[M+NH4]+	476.17622	212.3
[M+K]+	497.10556	206.1
[M+H-H2O]+	441.13966	195.3
[M+HCOO]-	503.14060	215.0
[M+CH3COO]-	517.15625	231.8
[M+Na-2H]-	479.11707	202.2
[M]+	458.14185	206.9
[M]-	458.14295	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.14968

205.6

[M+Na]+

481.13162

212.8

[M-H]-

457.13512

210.1

[M+NH4]+

476.17622

212.3

[M+K]+

497.10556

206.1

[M+H-H2O]+

441.13966

195.3

[M+HCOO]-

503.14060

215.0

[M+CH3COO]-

517.15625

231.8

[M+Na-2H]-

479.11707

202.2

[M]+

458.14185

206.9

[M]-

458.14295

206.9

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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