CID 27813

1(2h)-quinolinecarboxylic acid, ethyl ester

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CCOC(=O)N1CC=CC2=CC=CC=C21

InChI

InChI=1S/C12H13NO2/c1-2-15-12(14)13-9-5-7-10-6-3-4-8-11(10)13/h3-8H,2,9H2,1H3

InChIKey

GZVVNAWGGPWOOK-UHFFFAOYSA-N

Compound name

ethyl 2H-quinoline-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 459
Patents: 203.09464 Da
Monoisotopic Mass: 2.4
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]+	204.10192	143.5
[M+Na]+	226.08386	151.1
[M-H]-	202.08736	146.5
[M+NH4]+	221.12846	162.4
[M+K]+	242.05780	148.7
[M+H-H2O]+	186.09190	136.4
[M+HCOO]-	248.09284	163.9
[M+CH3COO]-	262.10849	184.6
[M+Na-2H]-	224.06931	150.6
[M]+	203.09409	144.1
[M]-	203.09519	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe