CID 3085631

71832-74-1

Structural Information

Molecular Formula
C20H34O2
SMILES
CCCCC=CCCCCCCCCC#CCCOC(=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/h6-7H,3-5,8-15,18-19H2,1-2H3
InChIKey
QQSOMZVLXJSPIB-UHFFFAOYSA-N
Compound name
octadec-13-en-3-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]+ 307.263176 175.6
[M+Na]+ 329.245118 180.8
[M-H]- 305.248624 173.5
[M+NH4]+ 324.289723 189.4
[M+K]+ 345.219058 176.1
[M+H-H2O]+ 289.253160 163.3
[M+HCOO]- 351.254101 189.9
[M+CH3COO]- 365.269751 213.2
[M+Na-2H]- 327.230566 174.5
[M]+ 306.25535142 176.4
[M]- 306.25644858 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.