CID 10538786

163041-87-0

Structural Information

Molecular Formula

C₁₆H₂₈O₂

SMILES

CCCCC/C=C\CCC/C=C/CCOC(=O)C

InChI

InChI=1S/C16H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h7-8,12-13H,3-6,9-11,14-15H2,1-2H3/b8-7-,13-12+

InChIKey

WWXVCCMNRBSSKV-LQZWXTFHSA-N

Compound name

[(3E,8Z)-tetradeca-3,8-dienyl] acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 128
Patents: 252.20892 Da
Monoisotopic Mass: 5.3
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]+	253.21620	167.0
[M+Na]+	275.19814	171.0
[M-H]-	251.20164	165.7
[M+NH4]+	270.24274	184.4
[M+K]+	291.17208	167.8
[M+H-H2O]+	235.20618	160.9
[M+HCOO]-	297.20712	187.7
[M+CH3COO]-	311.22277	197.5
[M+Na-2H]-	273.18359	167.6
[M]+	252.20837	172.1
[M]-	252.20947	172.1

Literature stripe

literature stripe

Patent stripe

patents stripe