PubChemLite - Chembl14851 (C22H20F3N3O3)

Structural Information

Molecular Formula

SMILES

CNCC1CCN(C1)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/C22H20F3N3O3/c1-26-9-12-4-5-27(10-12)20-8-19-14(7-17(20)25)21(29)15(22(30)31)11-28(19)18-3-2-13(23)6-16(18)24/h2-3,6-8,11-12,26H,4-5,9-10H2,1H3,(H,30,31)

InChIKey

SOZLABVDYGGOQU-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6-fluoro-7-[3-(methylaminomethyl)pyrrolidin-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]+	432.15298	201.2
[M+Na]+	454.13492	210.5
[M-H]-	430.13842	205.0
[M+NH4]+	449.17952	210.2
[M+K]+	470.10886	202.9
[M+H-H2O]+	414.14296	188.8
[M+HCOO]-	476.14390	215.0
[M+CH3COO]-	490.15955	231.6
[M+Na-2H]-	452.12037	197.2
[M]+	431.14515	198.1
[M]-	431.14625	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.15298

201.2

[M+Na]+

454.13492

210.5

[M-H]-

430.13842

205.0

[M+NH4]+

449.17952

210.2

[M+K]+

470.10886

202.9

[M+H-H2O]+

414.14296

188.8

[M+HCOO]-

476.14390

215.0

[M+CH3COO]-

490.15955

231.6

[M+Na-2H]-

452.12037

197.2

[M]+

431.14515

198.1

[M]-

431.14625

198.1

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

Chembl14851

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe