PubChemLite - 1-ethyl-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid (C24H23F4N3O4)

Structural Information

Molecular Formula

SMILES

CCN1C=C(C(=O)C2=CC(=C(C(=C21)C(F)(F)F)N3CCN(CC3)C4=CC=CC=C4OC)F)C(=O)O

InChI

InChI=1S/C24H23F4N3O4/c1-3-29-13-15(23(33)34)22(32)14-12-16(25)21(19(20(14)29)24(26,27)28)31-10-8-30(9-11-31)17-6-4-5-7-18(17)35-2/h4-7,12-13H,3,8-11H2,1-2H3,(H,33,34)

InChIKey

YKBFJTXYXWHURO-UHFFFAOYSA-N

Compound name

1-ethyl-6-fluoro-7-[4-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-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]+	494.16976	221.0
[M+Na]+	516.15170	229.5
[M-H]-	492.15520	221.2
[M+NH4]+	511.19630	224.1
[M+K]+	532.12564	222.1
[M+H-H2O]+	476.15974	205.7
[M+HCOO]-	538.16068	226.5
[M+CH3COO]-	552.17633	240.4
[M+Na-2H]-	514.13715	217.4
[M]+	493.16193	216.7
[M]-	493.16303	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.16976

221.0

[M+Na]+

516.15170

229.5

[M-H]-

492.15520

221.2

[M+NH4]+

511.19630

224.1

[M+K]+

532.12564

222.1

[M+H-H2O]+

476.15974

205.7

[M+HCOO]-

538.16068

226.5

[M+CH3COO]-

552.17633

240.4

[M+Na-2H]-

514.13715

217.4

[M]+

493.16193

216.7

[M]-

493.16303

216.7

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-(2-methoxyphenyl)piperazin-1-yl]-4-oxo-8-(trifluoromethyl)quinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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