CID 54225634

Dodeca-2,4,6-trienoic acid

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCCCCC=CC=CC=CC(=O)O

InChI

InChI=1S/C12H18O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h6-11H,2-5H2,1H3,(H,13,14)

InChIKey

QFQUMHBUJBZOBZ-UHFFFAOYSA-N

Compound name

dodeca-2,4,6-trienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 194.13068 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]+	195.13796	149.1
[M+Na]+	217.11990	157.9
[M+NH4]+	212.16450	154.8
[M+K]+	233.09384	151.2
[M-H]-	193.12340	146.7
[M+Na-2H]-	215.10535	150.3
[M]+	194.13013	149.2
[M]-	194.13123	149.2

Literature stripe

literature stripe

Patent stripe

patents stripe