CID 363461

Nsc628372

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

CCC1=C(C2=NC=CC(=C2C(=O)C1=O)C)OC

InChI

InChI=1S/C13H13NO3/c1-4-8-11(15)12(16)9-7(2)5-6-14-10(9)13(8)17-3/h5-6H,4H2,1-3H3

InChIKey

ZUDKIGLVWKSJEM-UHFFFAOYSA-N

Compound name

7-ethyl-8-methoxy-4-methylquinoline-5,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 231.08954 Da
Monoisotopic Mass: 1.3
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	147.9
[M+Na]+	254.078758	159.1
[M-H]-	230.082264	152.1
[M+NH4]+	249.123363	166.6
[M+K]+	270.052698	156.1
[M+H-H2O]+	214.086800	141.3
[M+HCOO]-	276.087741	169.3
[M+CH3COO]-	290.103391	194.2
[M+Na-2H]-	252.064206	152.9
[M]+	231.08899142	152.0
[M]-	231.09008858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.