PubChemLite - Pd160338 (C22H20F3N3O3)

Structural Information

Molecular Formula

SMILES

CC1CN(CC(N1)C)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/c1-11-8-27(9-12(2)26-11)20-7-19-14(6-17(20)25)21(29)15(22(30)31)10-28(19)18-4-3-13(23)5-16(18)24/h3-7,10-12,26H,8-9H2,1-2H3,(H,30,31)

InChIKey

CTWGYQIEMLEBCD-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-7-(3,5-dimethylpiperazin-1-yl)-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]+	432.15298	206.1
[M+Na]+	454.13492	215.9
[M-H]-	430.13842	206.9
[M+NH4]+	449.17952	211.5
[M+K]+	470.10886	207.2
[M+H-H2O]+	414.14296	192.3
[M+HCOO]-	476.14390	213.5
[M+CH3COO]-	490.15955	212.4
[M+Na-2H]-	452.12037	201.7
[M]+	431.14515	200.3
[M]-	431.14625	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.15298

206.1

[M+Na]+

454.13492

215.9

[M-H]-

430.13842

206.9

[M+NH4]+

449.17952

211.5

[M+K]+

470.10886

207.2

[M+H-H2O]+

414.14296

192.3

[M+HCOO]-

476.14390

213.5

[M+CH3COO]-

490.15955

212.4

[M+Na-2H]-

452.12037

201.7

[M]+

431.14515

200.3

[M]-

431.14625

200.3

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

Pd160338

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe