CID 5352891

6e-hexadecenyl acetate

Structural Information

Molecular Formula

C₁₈H₃₄O₂

SMILES

CCCCCCCCC/C=C/CCCCCOC(=O)C

InChI

InChI=1S/C18H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h11-12H,3-10,13-17H2,1-2H3/b12-11+

InChIKey

QCGIOYQEYVPTTL-VAWYXSNFSA-N

Compound name

[(E)-hexadec-6-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 282.2559 Da
Monoisotopic Mass: 6.9
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]+	283.26318	177.6
[M+Na]+	305.24512	180.4
[M-H]-	281.24862	175.9
[M+NH4]+	300.28972	193.8
[M+K]+	321.21906	177.2
[M+H-H2O]+	265.25316	171.0
[M+HCOO]-	327.25410	197.4
[M+CH3COO]-	341.26975	205.0
[M+Na-2H]-	303.23057	177.1
[M]+	282.25535	184.2
[M]-	282.25645	184.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe