CID 170454523

6-fluoro-1-(1-hydroxyethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

Structural Information

Molecular Formula

C₁₆H₁₈FN₃O₄

SMILES

CC(N1C=C(C(=O)C2=CC(=C(C=C21)N3CCNCC3)F)C(=O)O)O

InChI

InChI=1S/C16H18FN3O4/c1-9(21)20-8-11(16(23)24)15(22)10-6-12(17)14(7-13(10)20)19-4-2-18-3-5-19/h6-9,18,21H,2-5H2,1H3,(H,23,24)

InChIKey

FHPXZIRMNDBMAF-UHFFFAOYSA-N

Compound name

6-fluoro-1-(1-hydroxyethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 335.12814 Da
Monoisotopic Mass: -1.6
XlogP (predicted)

Profile

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]+	336.135416	177.3
[M+Na]+	358.117358	184.1
[M-H]-	334.120864	175.5
[M+NH4]+	353.161963	185.6
[M+K]+	374.091298	178.5
[M+H-H2O]+	318.125400	167.4
[M+HCOO]-	380.126341	185.7
[M+CH3COO]-	394.141991	205.7
[M+Na-2H]-	356.102806	176.8
[M]+	335.12759142	171.7
[M]-	335.12868858	171.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.