CID 170455841

6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1h-quinoline-3-carboxylic acid

Structural Information

Molecular Formula

C₁₆H₁₈FN₃O₃

SMILES

CC1CN(CCN1)C2=C(C(=C3C(=C2)NC=C(C3=O)C(=O)O)C)F

InChI

InChI=1S/C16H18FN3O3/c1-8-7-20(4-3-18-8)12-5-11-13(9(2)14(12)17)15(21)10(6-19-11)16(22)23/h5-6,8,18H,3-4,7H2,1-2H3,(H,19,21)(H,22,23)

InChIKey

UKIQHXNTSSWANQ-UHFFFAOYSA-N

Compound name

6-fluoro-5-methyl-7-(3-methylpiperazin-1-yl)-4-oxo-1H-quinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 319.1332 Da
Monoisotopic Mass: -0.1
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]+	320.140476	176.2
[M+Na]+	342.122418	184.5
[M-H]-	318.125924	174.7
[M+NH4]+	337.167023	185.6
[M+K]+	358.096358	177.5
[M+H-H2O]+	302.130460	166.5
[M+HCOO]-	364.131401	185.4
[M+CH3COO]-	378.147051	203.8
[M+Na-2H]-	340.107866	175.8
[M]+	319.13265142	170.1
[M]-	319.13374858	170.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.