CID 485116

1-ethyl-7-(4-methylthiazol-2-yl)-4-oxo-quinoline-3-carboxylic acid

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₃S

SMILES

CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=NC(=CS3)C)C(=O)O

InChI

InChI=1S/C16H14N2O3S/c1-3-18-7-12(16(20)21)14(19)11-5-4-10(6-13(11)18)15-17-9(2)8-22-15/h4-8H,3H2,1-2H3,(H,20,21)

InChIKey

YKVVNUCLINPYDZ-UHFFFAOYSA-N

Compound name

1-ethyl-7-(4-methyl-1,3-thiazol-2-yl)-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 314.0725 Da
Monoisotopic Mass: 1.1
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]+	315.079776	170.1
[M+Na]+	337.061718	182.6
[M-H]-	313.065224	175.8
[M+NH4]+	332.106323	185.6
[M+K]+	353.035658	176.7
[M+H-H2O]+	297.069760	163.1
[M+HCOO]-	359.070701	186.7
[M+CH3COO]-	373.086351	182.5
[M+Na-2H]-	335.047166	170.8
[M]+	314.07195142	176.9
[M]-	314.07304858	176.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.