CID 5363552

2e-octadecenyl acetate

Structural Information

Molecular Formula

C₂₀H₃₈O₂

SMILES

CCCCCCCCCCCCCCC/C=C/COC(=O)C

InChI

InChI=1S/C20H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h17-18H,3-16,19H2,1-2H3/b18-17+

InChIKey

XHGCKQBAWYPUGL-ISLYRVAYSA-N

Compound name

[(E)-octadec-2-enyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 310.28717 Da
Monoisotopic Mass: 8.5
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]+	311.29445	186.6
[M+Na]+	333.27639	188.6
[M-H]-	309.27989	184.5
[M+NH4]+	328.32099	201.7
[M+K]+	349.25033	184.9
[M+H-H2O]+	293.28443	179.6
[M+HCOO]-	355.28537	205.7
[M+CH3COO]-	369.30102	210.9
[M+Na-2H]-	331.26184	185.0
[M]+	310.28662	194.0
[M]-	310.28772	194.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe