CID 15956625

Chembl202847

Structural Information

Molecular Formula

C₁₄H₁₅NO₅

SMILES

CC1=CC2=C(C=C1)C(=O)C(=CN2COCCO)C(=O)O

InChI

InChI=1S/C14H15NO5/c1-9-2-3-10-12(6-9)15(8-20-5-4-16)7-11(13(10)17)14(18)19/h2-3,6-7,16H,4-5,8H2,1H3,(H,18,19)

InChIKey

LZSAGUZOXQSQTF-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethoxymethyl)-7-methyl-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 277.09503 Da
Monoisotopic Mass: -0.7
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]+	278.102306	159.1
[M+Na]+	300.084248	168.2
[M-H]-	276.087754	160.2
[M+NH4]+	295.128853	173.9
[M+K]+	316.058188	164.9
[M+H-H2O]+	260.092290	152.1
[M+HCOO]-	322.093231	177.8
[M+CH3COO]-	336.108881	196.2
[M+Na-2H]-	298.069696	163.1
[M]+	277.09448142	163.1
[M]-	277.09557858	163.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.