CID 9543633

9z,12z-octadecadien-6-ynoic acid

Structural Information

Molecular Formula
C18H28O2
SMILES
CCCCC/C=C\C/C=C\CC#CCCCCC(=O)O
InChI
InChI=1S/C18H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-
InChIKey
UECZBRRJYAZMDX-HZJYTTRNSA-N
Compound name
(9Z,12Z)-octadeca-9,12-dien-6-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.20892 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.216196 169.0
[M+Na]+ 299.198138 174.9
[M-H]- 275.201644 166.1
[M+NH4]+ 294.242743 183.2
[M+K]+ 315.172078 169.3
[M+H-H2O]+ 259.206180 157.3
[M+HCOO]- 321.207121 182.7
[M+CH3COO]- 335.222771 204.8
[M+Na-2H]- 297.183586 168.2
[M]+ 276.20837142 166.8
[M]- 276.20946858 166.8
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.