CID 3006918

Schembl7285360

Structural Information

Molecular Formula

C₁₅H₁₇NO₃

SMILES

CCN1C=C(C(=O)C2=C1C=CC(=C2)C)C(=O)OCC

InChI

InChI=1S/C15H17NO3/c1-4-16-9-12(15(18)19-5-2)14(17)11-8-10(3)6-7-13(11)16/h6-9H,4-5H2,1-3H3

InChIKey

SONFKJQLPMATHT-UHFFFAOYSA-N

Compound name

ethyl 1-ethyl-6-methyl-4-oxoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 259.12085 Da
Monoisotopic Mass: 0.5
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]+	260.12813	157.0
[M+Na]+	282.11007	167.1
[M-H]-	258.11357	160.9
[M+NH4]+	277.15467	174.3
[M+K]+	298.08401	163.9
[M+H-H2O]+	242.11811	149.8
[M+HCOO]-	304.11905	178.1
[M+CH3COO]-	318.13470	198.9
[M+Na-2H]-	280.09552	161.3
[M]+	259.12030	162.1
[M]-	259.12140	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe