CID 134812102

Heptadec-16-en-12-ynoic

Structural Information

Molecular Formula
C18H30O2
SMILES
C=CCCC#CCCCCCCCCCCCC(=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,1,3-4,7-17H2,(H,19,20)
InChIKey
ZYZKYZWHOHNYPG-UHFFFAOYSA-N
Compound name
octadec-17-en-13-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.22458 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.23186 168.7
[M+Na]+ 301.21380 174.1
[M-H]- 277.21730 165.6
[M+NH4]+ 296.25840 182.6
[M+K]+ 317.18774 169.1
[M+H-H2O]+ 261.22184 156.8
[M+HCOO]- 323.22278 182.2
[M+CH3COO]- 337.23843 206.7
[M+Na-2H]- 299.19925 168.0
[M]+ 278.22403 167.2
[M]- 278.22513 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.