1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (C21H18F3N3O4)

Structural Information

Molecular Formula

SMILES

C1CN(CC(N1)CO)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/C21H18F3N3O4/c22-11-1-2-17(15(23)5-11)27-9-14(21(30)31)20(29)13-6-16(24)19(7-18(13)27)26-4-3-25-12(8-26)10-28/h1-2,5-7,9,12,25,28H,3-4,8,10H2,(H,30,31)

InChIKey

VNFDQQBIVWPJIA-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-6-fluoro-7-[3-(hydroxymethyl)piperazin-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	203.4
[M+Na]+	456.114158	212.0
[M-H]-	432.117664	202.6
[M+NH4]+	451.158763	207.6
[M+K]+	472.088098	203.5
[M+H-H2O]+	416.122200	189.8
[M+HCOO]-	478.123141	209.8
[M+CH3COO]-	492.138791	209.0
[M+Na-2H]-	454.099606	200.2
[M]+	433.12439142	196.6
[M]-	433.12548858	196.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.132216

203.4

[M+Na]+

456.114158

212.0

[M-H]-

432.117664

202.6

[M+NH4]+

451.158763

207.6

[M+K]+

472.088098

203.5

[M+H-H2O]+

416.122200

189.8

[M+HCOO]-

478.123141

209.8

[M+CH3COO]-

492.138791

209.0

[M+Na-2H]-

454.099606

200.2

[M]+

433.12439142

196.6

[M]-

433.12548858

196.6

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-7-[3-(hydroxymethyl)piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe