CID 721642

303796-69-2

Structural Information

Molecular Formula

C₁₃H₁₃NO₃

SMILES

C1CC2=CC=CC=C2N(C1)C(=O)/C=C/C(=O)O

InChI

InChI=1S/C13H13NO3/c15-12(7-8-13(16)17)14-9-3-5-10-4-1-2-6-11(10)14/h1-2,4,6-8H,3,5,9H2,(H,16,17)/b8-7+

InChIKey

CBGATFOXQAAEQZ-BQYQJAHWSA-N

Compound name

(E)-4-(3,4-dihydro-2H-quinolin-1-yl)-4-oxobut-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 231.08954 Da
Monoisotopic Mass: 1.4
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	150.5
[M+Na]+	254.078758	156.3
[M-H]-	230.082264	151.5
[M+NH4]+	249.123363	167.0
[M+K]+	270.052698	152.9
[M+H-H2O]+	214.086800	143.6
[M+HCOO]-	276.087741	167.1
[M+CH3COO]-	290.103391	186.8
[M+Na-2H]-	252.064206	154.4
[M]+	231.08899142	147.6
[M]-	231.09008858	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe