CID 54187483

Dodeca-3,5-dien-2-one

Structural Information

Molecular Formula

C₁₂H₂₀O

SMILES

CCCCCCC=CC=CC(=O)C

InChI

InChI=1S/C12H20O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h8-11H,3-7H2,1-2H3

InChIKey

PGCDECOMYMHRMC-UHFFFAOYSA-N

Compound name

dodeca-3,5-dien-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 180.15141 Da
Monoisotopic Mass: 4.0
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]+	181.158686	145.2
[M+Na]+	203.140628	150.9
[M-H]-	179.144134	144.8
[M+NH4]+	198.185233	165.5
[M+K]+	219.114568	148.3
[M+H-H2O]+	163.148670	140.2
[M+HCOO]-	225.149611	167.0
[M+CH3COO]-	239.165261	184.2
[M+Na-2H]-	201.126076	148.1
[M]+	180.15086142	147.4
[M]-	180.15195858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe