CID 720019

1,6,8-trimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

CC1=CC(=C2C(=C1)C(=O)C(=CN2C)C(=O)O)C

InChI

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

InChIKey

MTFWFBGIIMPBAE-UHFFFAOYSA-N

Compound name

1,6,8-trimethyl-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 231.08954 Da
Monoisotopic Mass: 2.7
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	147.4
[M+Na]+	254.078758	158.9
[M-H]-	230.082264	150.7
[M+NH4]+	249.123363	165.5
[M+K]+	270.052698	155.3
[M+H-H2O]+	214.086800	141.3
[M+HCOO]-	276.087741	167.7
[M+CH3COO]-	290.103391	192.4
[M+Na-2H]-	252.064206	151.7
[M]+	231.08899142	150.5
[M]-	231.09008858	150.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.