PubChemLite - Pd161654 (C24H24F3N3O3)

Structural Information

Molecular Formula

SMILES

CCCCN1CCN(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/c1-2-3-6-28-7-9-29(10-8-28)22-13-21-16(12-19(22)27)23(31)17(24(32)33)14-30(21)20-5-4-15(25)11-18(20)26/h4-5,11-14H,2-3,6-10H2,1H3,(H,32,33)

InChIKey

MPFNSDAEDQRENN-UHFFFAOYSA-N

Compound name

7-(4-butylpiperazin-1-yl)-1-(2,4-difluorophenyl)-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]+	460.18425	214.1
[M+Na]+	482.16619	222.4
[M-H]-	458.16969	215.2
[M+NH4]+	477.21079	218.6
[M+K]+	498.14013	213.9
[M+H-H2O]+	442.17423	199.1
[M+HCOO]-	504.17517	222.1
[M+CH3COO]-	518.19082	235.6
[M+Na-2H]-	480.15164	209.7
[M]+	459.17642	210.1
[M]-	459.17752	210.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.18425

214.1

[M+Na]+

482.16619

222.4

[M-H]-

458.16969

215.2

[M+NH4]+

477.21079

218.6

[M+K]+

498.14013

213.9

[M+H-H2O]+

442.17423

199.1

[M+HCOO]-

504.17517

222.1

[M+CH3COO]-

518.19082

235.6

[M+Na-2H]-

480.15164

209.7

[M]+

459.17642

210.1

[M]-

459.17752

210.1

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

Pd161654

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe