1-(2,4-difluorophenyl)-6-fluoro-5-hydroxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid (C21H18F3N3O4)

Structural Information

Molecular Formula

SMILES

CC1CN(CCN1)C2=C(C(=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)O)F

InChI

InChI=1S/C21H18F3N3O4/c1-10-8-26(5-4-25-10)16-7-15-17(20(29)18(16)24)19(28)12(21(30)31)9-27(15)14-3-2-11(22)6-13(14)23/h2-3,6-7,9-10,25,29H,4-5,8H2,1H3,(H,30,31)

InChIKey

IDHRLULXYXPWLO-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6-fluoro-5-hydroxy-7-(3-methylpiperazin-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]+	434.132216	204.4
[M+Na]+	456.114158	214.0
[M-H]-	432.117664	204.1
[M+NH4]+	451.158763	209.0
[M+K]+	472.088098	205.6
[M+H-H2O]+	416.122200	191.1
[M+HCOO]-	478.123141	210.8
[M+CH3COO]-	492.138791	210.3
[M+Na-2H]-	454.099606	200.4
[M]+	433.12439142	198.1
[M]-	433.12548858	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.132216

204.4

[M+Na]+

456.114158

214.0

[M-H]-

432.117664

204.1

[M+NH4]+

451.158763

209.0

[M+K]+

472.088098

205.6

[M+H-H2O]+

416.122200

191.1

[M+HCOO]-

478.123141

210.8

[M+CH3COO]-

492.138791

210.3

[M+Na-2H]-

454.099606

200.4

[M]+

433.12439142

198.1

[M]-

433.12548858

198.1

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

1-(2,4-difluorophenyl)-6-fluoro-5-hydroxy-7-(3-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe