CID 178100

9-octadecen-17-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/h1,9-10H,3-8,11-17H2,(H,19,20)
InChIKey
GUWNXWGQBCLLBN-UHFFFAOYSA-N
Compound name
octadec-9-en-17-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

278.22458 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.231856 168.3
[M+Na]+ 301.213798 173.6
[M-H]- 277.217304 165.2
[M+NH4]+ 296.258403 182.2
[M+K]+ 317.187738 168.6
[M+H-H2O]+ 261.221840 156.5
[M+HCOO]- 323.222781 181.8
[M+CH3COO]- 337.238431 207.3
[M+Na-2H]- 299.199246 167.6
[M]+ 278.22403142 166.9
[M]- 278.22512858 166.9
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