CID 13072122

13z-hexadecen-11-ynyl acetate

Structural Information

Molecular Formula
C18H30O2
SMILES
CC/C=C\C#CCCCCCCCCCCOC(=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/h4-5H,3,8-17H2,1-2H3/b5-4-
InChIKey
JMXCLEFVXYXEQH-PLNGDYQASA-N
Compound name
[(Z)-hexadec-13-en-11-ynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1754
Patents

278.22458 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.23186 167.9
[M+Na]+ 301.21380 173.8
[M-H]- 277.21730 166.2
[M+NH4]+ 296.25840 182.7
[M+K]+ 317.18774 169.6
[M+H-H2O]+ 261.22184 155.9
[M+HCOO]- 323.22278 182.8
[M+CH3COO]- 337.23843 207.9
[M+Na-2H]- 299.19925 167.7
[M]+ 278.22403 168.0
[M]- 278.22513 168.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe