CID 134812103

Octadeca-9-en-12,14,16-triynoic acid

Structural Information

Molecular Formula
C18H22O2
SMILES
CC#CC#CC#CC/C=C\CCCCCCCC(=O)O
InChI
InChI=1S/C18H22O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,8,11-17H2,1H3,(H,19,20)/b10-9-
InChIKey
HBPHBEHMXIJPJW-KTKRTIGZSA-N
Compound name
(Z)-octadec-9-en-12,14,16-triynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

270.162 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16928 172.5
[M+Na]+ 293.15122 179.5
[M-H]- 269.15472 174.5
[M+NH4]+ 288.19582 179.2
[M+K]+ 309.12516 175.2
[M+H-H2O]+ 253.15926 160.9
[M+HCOO]- 315.16020 174.7
[M+CH3COO]- 329.17585 233.6
[M+Na-2H]- 291.13667 169.6
[M]+ 270.16145 165.8
[M]- 270.16255 165.8
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.