PubChemLite - Pd160829 (C22H20F3N3O3)

Structural Information

Molecular Formula

SMILES

CCC1CN(CCN1)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/c1-2-13-10-27(6-5-26-13)20-9-19-14(8-17(20)25)21(29)15(22(30)31)11-28(19)18-4-3-12(23)7-16(18)24/h3-4,7-9,11,13,26H,2,5-6,10H2,1H3,(H,30,31)

InChIKey

GKEQCPSVAHRKLP-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-7-(3-ethylpiperazin-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	205.3
[M+Na]+	454.13492	214.2
[M-H]-	430.13842	205.6
[M+NH4]+	449.17952	210.4
[M+K]+	470.10886	205.3
[M+H-H2O]+	414.14296	191.2
[M+HCOO]-	476.14390	212.7
[M+CH3COO]-	490.15955	211.2
[M+Na-2H]-	452.12037	201.7
[M]+	431.14515	199.0
[M]-	431.14625	199.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.15298

205.3

[M+Na]+

454.13492

214.2

[M-H]-

430.13842

205.6

[M+NH4]+

449.17952

210.4

[M+K]+

470.10886

205.3

[M+H-H2O]+

414.14296

191.2

[M+HCOO]-

476.14390

212.7

[M+CH3COO]-

490.15955

211.2

[M+Na-2H]-

452.12037

201.7

[M]+

431.14515

199.0

[M]-

431.14625

199.0

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

Pd160829

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe