CID 647634

3-quinolinecarboxylic acid, 2-methyl-, ethyl ester

Structural Information

Molecular Formula

C₁₃H₁₃NO₂

SMILES

CCOC(=O)C1=CC2=CC=CC=C2N=C1C

InChI

InChI=1S/C13H13NO2/c1-3-16-13(15)11-8-10-6-4-5-7-12(10)14-9(11)2/h4-8H,3H2,1-2H3

InChIKey

DUBPJEDOCJXVKG-UHFFFAOYSA-N

Compound name

ethyl 2-methylquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 56
Patents: 215.09464 Da
Monoisotopic Mass: 2.8
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]+	216.10192	146.3
[M+Na]+	238.08386	155.3
[M-H]-	214.08736	149.8
[M+NH4]+	233.12846	165.0
[M+K]+	254.05780	152.5
[M+H-H2O]+	198.09190	139.2
[M+HCOO]-	260.09284	167.8
[M+CH3COO]-	274.10849	189.1
[M+Na-2H]-	236.06931	153.1
[M]+	215.09409	149.1
[M]-	215.09519	149.1

Literature stripe

literature stripe

Patent stripe

patents stripe