CID 304603

22609-25-2

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

CC1=C(C(=O)C2=CC=CC=C2N1)CCC(=O)O

InChI

InChI=1S/C13H13NO3/c1-8-9(6-7-12(15)16)13(17)10-4-2-3-5-11(10)14-8/h2-5H,6-7H2,1H3,(H,14,17)(H,15,16)

InChIKey

BNIWIJDVILLJEO-UHFFFAOYSA-N

Compound name

3-(2-methyl-4-oxo-1H-quinolin-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 231.08954 Da
Monoisotopic Mass: 1.7
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]+	232.096816	149.1
[M+Na]+	254.078758	158.3
[M-H]-	230.082264	150.1
[M+NH4]+	249.123363	165.8
[M+K]+	270.052698	153.7
[M+H-H2O]+	214.086800	142.7
[M+HCOO]-	276.087741	167.9
[M+CH3COO]-	290.103391	187.4
[M+Na-2H]-	252.064206	154.3
[M]+	231.08899142	149.5
[M]-	231.09008858	149.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.