CID 119945

Schembl28846660

Structural Information

Molecular Formula

C₁₆H₂₆O₂

SMILES

CCCCCC=CCCC=CC=CC(=O)OCC

InChI

InChI=1S/C16H26O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16(17)18-4-2/h8-9,12-15H,3-7,10-11H2,1-2H3

InChIKey

MDUHULUQDWKICH-UHFFFAOYSA-N

Compound name

ethyl tetradeca-2,4,8-trienoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.19328 Da
Monoisotopic Mass: 5.2
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]+	251.200556	165.4
[M+Na]+	273.182498	169.8
[M-H]-	249.186004	164.2
[M+NH4]+	268.227103	182.9
[M+K]+	289.156438	166.0
[M+H-H2O]+	233.190540	159.5
[M+HCOO]-	295.191481	186.3
[M+CH3COO]-	309.207131	195.9
[M+Na-2H]-	271.167946	166.1
[M]+	250.19273142	169.7
[M]-	250.19382858	169.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe