CID 735361

63136-17-4

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

CC(C)C1=CC=CC2=C1NC=C(C2=O)C(=O)O

InChI

InChI=1S/C13H13NO3/c1-7(2)8-4-3-5-9-11(8)14-6-10(12(9)15)13(16)17/h3-7H,1-2H3,(H,14,15)(H,16,17)

InChIKey

KGDOGYITTVCUJA-UHFFFAOYSA-N

Compound name

4-oxo-8-propan-2-yl-1H-quinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 231.08954 Da
Monoisotopic Mass: 3.0
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]+	232.09682	148.9
[M+Na]+	254.07876	157.7
[M-H]-	230.08226	150.0
[M+NH4]+	249.12336	165.5
[M+K]+	270.05270	153.7
[M+H-H2O]+	214.08680	142.6
[M+HCOO]-	276.08774	166.6
[M+CH3COO]-	290.10339	188.3
[M+Na-2H]-	252.06421	152.9
[M]+	231.08899	148.7
[M]-	231.09009	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe