CID 5352798

Ethyl 4,7-octadienoate

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCOC(=O)CC/C=C/CC=C

InChI

InChI=1S/C10H16O2/c1-3-5-6-7-8-9-10(11)12-4-2/h3,6-7H,1,4-5,8-9H2,2H3/b7-6+

InChIKey

LNOWXPKCCJROHI-VOTSOKGWSA-N

Compound name

ethyl (4E)-octa-4,7-dienoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 41
Patents: 168.11504 Da
Monoisotopic Mass: 2.5
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]+	169.12232	140.3
[M+Na]+	191.10426	150.0
[M+NH4]+	186.14886	147.0
[M+K]+	207.07820	143.6
[M-H]-	167.10776	138.8
[M+Na-2H]-	189.08971	142.8
[M]+	168.11449	140.9
[M]-	168.11559	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe