CID 5876632

Nsc646912

Structural Information

Molecular Formula

C₁₃H₁₁NO₂

SMILES

C/C=C/C(=O)OC1=CC=CC2=C1N=CC=C2

InChI

InChI=1S/C13H11NO2/c1-2-5-12(15)16-11-8-3-6-10-7-4-9-14-13(10)11/h2-9H,1H3/b5-2+

InChIKey

VYJYJMBHZFNIJM-GORDUTHDSA-N

Compound name

quinolin-8-yl (E)-but-2-enoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 213.07898 Da
Monoisotopic Mass: 2.9
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]+	214.08626	145.5
[M+Na]+	236.06820	154.0
[M-H]-	212.07170	148.7
[M+NH4]+	231.11280	163.9
[M+K]+	252.04214	150.5
[M+H-H2O]+	196.07624	138.3
[M+HCOO]-	258.07718	167.2
[M+CH3COO]-	272.09283	186.4
[M+Na-2H]-	234.05365	153.0
[M]+	213.07843	147.2
[M]-	213.07953	147.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.