CID 5312690

17-octadecen-9-ynoic acid

Structural Information

Molecular Formula
C18H30O2
SMILES
C=CCCCCCCC#CCCCCCCCC(=O)O
InChI
InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2H,1,3-8,11-17H2,(H,19,20)
InChIKey
JSDJDUFIGGRVBJ-UHFFFAOYSA-N
Compound name
octadec-17-en-9-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

278.22458 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.231856 168.7
[M+Na]+ 301.213798 174.1
[M-H]- 277.217304 165.6
[M+NH4]+ 296.258403 182.6
[M+K]+ 317.187738 169.1
[M+H-H2O]+ 261.221840 156.8
[M+HCOO]- 323.222781 182.2
[M+CH3COO]- 337.238431 206.7
[M+Na-2H]- 299.199246 168.0
[M]+ 278.22403142 167.2
[M]- 278.22512858 167.2
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