CID 6437042

53042-78-7

Structural Information

Molecular Formula

C₁₈H₃₀O₂

SMILES

CCCC/C=C/CCC#CCCCCCCOC(=O)C

InChI

InChI=1S/C18H30O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-18(2)19/h6-7H,3-5,8-9,12-17H2,1-2H3/b7-6+

InChIKey

APXMIZDFQAAIJF-VOTSOKGWSA-N

Compound name

[(E)-hexadec-11-en-7-ynyl] acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 278.22458 Da
Monoisotopic Mass: 5.8
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]+	279.231856	167.9
[M+Na]+	301.213798	173.8
[M-H]-	277.217304	166.2
[M+NH4]+	296.258403	182.7
[M+K]+	317.187738	169.6
[M+H-H2O]+	261.221840	155.9
[M+HCOO]-	323.222781	182.8
[M+CH3COO]-	337.238431	207.9
[M+Na-2H]-	299.199246	167.7
[M]+	278.22403142	168.0
[M]-	278.22512858	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe