CID 6438020

(e)-3-octadecen-13-yn-1-ol acetate

Structural Information

Molecular Formula
C20H34O2
SMILES
CCCCC#CCCCCCCCC/C=C/CCOC(=O)C
InChI
InChI=1S/C20H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-20(2)21/h16-17H,3-5,8-15,18-19H2,1-2H3/b17-16+
InChIKey
QSKLPKHRKLRZFM-WUKNDPDISA-N
Compound name
[(E)-octadec-3-en-13-ynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

306.2559 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.