CID 86015

Hexa-2,4-dienyl isobutyrate

Structural Information

Molecular Formula

C₁₀H₁₆O₂

SMILES

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

InChI

InChI=1S/C10H16O2/c1-4-5-6-7-8-12-10(11)9(2)3/h4-7,9H,8H2,1-3H3

InChIKey

CVYBRMSQMLJGOI-UHFFFAOYSA-N

Compound name

hexa-2,4-dienyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 109
Patents: 168.11504 Da
Monoisotopic Mass: 2.7
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	139.5
[M+Na]+	191.10426	145.9
[M-H]-	167.10776	139.5
[M+NH4]+	186.14886	160.3
[M+K]+	207.07820	144.7
[M+H-H2O]+	151.11230	134.8
[M+HCOO]-	213.11324	161.2
[M+CH3COO]-	227.12889	180.1
[M+Na-2H]-	189.08971	142.2
[M]+	168.11449	141.7
[M]-	168.11559	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe