CID 44630336

2,4-heneicosadiynoic acid

Structural Information

Molecular Formula
C21H34O2
SMILES
CCCCCCCCCCCCCCCCC#CC#CC(=O)O
InChI
InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-16H2,1H3,(H,22,23)
InChIKey
FDAZNVBNBCCNHU-UHFFFAOYSA-N
Compound name
henicosa-2,4-diynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

318.2559 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.26318 175.8
[M+Na]+ 341.24512 182.2
[M-H]- 317.24862 174.8
[M+NH4]+ 336.28972 185.3
[M+K]+ 357.21906 177.0
[M+H-H2O]+ 301.25316 161.7
[M+HCOO]- 363.25410 182.3
[M+CH3COO]- 377.26975 225.4
[M+Na-2H]- 339.23057 173.4
[M]+ 318.25535 171.1
[M]- 318.25645 171.1
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

patents stripe