PubChemLite - Chembl14979 (C24H24F3N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN1CCN(CC1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F

InChI

InChI=1S/C24H24F3N3O3/c1-14(2)12-28-5-7-29(8-6-28)22-11-21-16(10-19(22)27)23(31)17(24(32)33)13-30(21)20-4-3-15(25)9-18(20)26/h3-4,9-11,13-14H,5-8,12H2,1-2H3,(H,32,33)

InChIKey

PZXGPIODQUWHNC-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6-fluoro-7-[4-(2-methylpropyl)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]+	460.18425	212.9
[M+Na]+	482.16619	221.0
[M-H]-	458.16969	214.2
[M+NH4]+	477.21079	217.4
[M+K]+	498.14013	213.1
[M+H-H2O]+	442.17423	198.3
[M+HCOO]-	504.17517	220.1
[M+CH3COO]-	518.19082	236.6
[M+Na-2H]-	480.15164	207.7
[M]+	459.17642	208.4
[M]-	459.17752	208.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.18425

212.9

[M+Na]+

482.16619

221.0

[M-H]-

458.16969

214.2

[M+NH4]+

477.21079

217.4

[M+K]+

498.14013

213.1

[M+H-H2O]+

442.17423

198.3

[M+HCOO]-

504.17517

220.1

[M+CH3COO]-

518.19082

236.6

[M+Na-2H]-

480.15164

207.7

[M]+

459.17642

208.4

[M]-

459.17752

208.4

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

Chembl14979

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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