CID 6537958

2,4-hexadienyl butyrate

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

CCCC(=O)OC/C=C/C=C/C

InChI

InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+

InChIKey

PTJGYWXDEDRLPB-TWTPFVCWSA-N

Compound name

[(2E,4E)-hexa-2,4-dienyl] butanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 76
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	140.5
[M+Na]+	191.10426	150.2
[M+NH4]+	186.14886	147.2
[M+K]+	207.07820	143.8
[M-H]-	167.10776	139.0
[M+Na-2H]-	189.08971	142.9
[M]+	168.11449	141.1
[M]-	168.11559	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe