CID 12733905

Chembl282356

Structural Information

Molecular Formula

C₁₆H₁₈FN₃O₄

SMILES

C1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)CCO)F

InChI

InChI=1S/C16H18FN3O4/c17-12-7-10-13(8-14(12)19-3-1-18-2-4-19)20(5-6-21)9-11(15(10)22)16(23)24/h7-9,18,21H,1-6H2,(H,23,24)

InChIKey

GZDOLMHJYOJBDF-UHFFFAOYSA-N

Compound name

6-fluoro-1-(2-hydroxyethyl)-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 335.12814 Da
Monoisotopic Mass: -2.1
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	177.8
[M+Na]+	358.117358	184.9
[M-H]-	334.120864	175.9
[M+NH4]+	353.161963	186.2
[M+K]+	374.091298	178.7
[M+H-H2O]+	318.125400	167.6
[M+HCOO]-	380.126341	187.2
[M+CH3COO]-	394.141991	204.7
[M+Na-2H]-	356.102806	178.4
[M]+	335.12759142	172.8
[M]-	335.12868858	172.8

Literature stripe

literature stripe

Patent stripe

patents stripe