CID 3018771

78417-28-4

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

CCC=CCC=CC=CC(=O)OCC

InChI

InChI=1S/C12H18O2/c1-3-5-6-7-8-9-10-11-12(13)14-4-2/h5-6,8-11H,3-4,7H2,1-2H3

InChIKey

KRCQDQXKPOKJOE-UHFFFAOYSA-N

Compound name

ethyl deca-2,4,7-trienoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 151
Patents: 194.13068 Da
Monoisotopic Mass: 3.3
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	147.1
[M+Na]+	217.11990	153.1
[M-H]-	193.12340	146.7
[M+NH4]+	212.16450	166.8
[M+K]+	233.09384	150.4
[M+H-H2O]+	177.12794	142.0
[M+HCOO]-	239.12888	169.3
[M+CH3COO]-	253.14453	183.8
[M+Na-2H]-	215.10535	149.9
[M]+	194.13013	149.8
[M]-	194.13123	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe