CID 11278197

Ethyl ximenynate

Structural Information

Molecular Formula

C₂₀H₃₄O₂

SMILES

CCCCCC/C=C/C#CCCCCCCCC(=O)OCC

InChI

InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h9-10H,3-8,13-19H2,1-2H3/b10-9+

InChIKey

AVULRCDYZOWVKE-MDZDMXLPSA-N

Compound name

ethyl (E)-octadec-11-en-9-ynoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 124
Patents: 306.2559 Da
Monoisotopic Mass: 7.3
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]+	307.26318	175.6
[M+Na]+	329.24512	180.8
[M-H]-	305.24862	173.5
[M+NH4]+	324.28972	189.4
[M+K]+	345.21906	176.1
[M+H-H2O]+	289.25316	163.3
[M+HCOO]-	351.25410	189.9
[M+CH3COO]-	365.26975	213.2
[M+Na-2H]-	327.23057	174.5
[M]+	306.25535	176.4
[M]-	306.25645	176.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe