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: 42
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	147.8
[M+Na]+	217.11990	153.3
[M-H]-	193.12340	145.9
[M+NH4]+	212.16450	166.7
[M+K]+	233.09384	149.6
[M+H-H2O]+	177.12794	142.8
[M+HCOO]-	239.12888	168.5
[M+CH3COO]-	253.14453	181.8
[M+Na-2H]-	215.10535	150.0
[M]+	194.13013	148.7
[M]-	194.13123	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe