CID 2986317

73987-39-0

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

CCOC(=O)C1=C(NC2=CC=CC=C2C1=O)C

InChI

InChI=1S/C13H13NO3/c1-3-17-13(16)11-8(2)14-10-7-5-4-6-9(10)12(11)15/h4-7H,3H2,1-2H3,(H,14,15)

InChIKey

PHRRSYMXOIKRAW-UHFFFAOYSA-N

Compound name

ethyl 2-methyl-4-oxo-1H-quinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 28
Patents: 231.08954 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]+	232.096816	148.7
[M+Na]+	254.078758	158.4
[M-H]-	230.082264	151.2
[M+NH4]+	249.123363	166.2
[M+K]+	270.052698	154.7
[M+H-H2O]+	214.086800	142.0
[M+HCOO]-	276.087741	169.0
[M+CH3COO]-	290.103391	189.2
[M+Na-2H]-	252.064206	154.3
[M]+	231.08899142	150.9
[M]-	231.09008858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe