CID 15558457

Aethusanol a

Structural Information

Molecular Formula
C13H16O
SMILES
CCCC(/C=C/C#CC#C/C=C/C)O
InChI
InChI=1S/C13H16O/c1-3-5-6-7-8-9-10-12-13(14)11-4-2/h3,5,10,12-14H,4,11H2,1-2H3/b5-3+,12-10+
InChIKey
GEENZQOWBUUIOA-RHMTYFIUSA-N
Compound name
(5E,11E)-trideca-5,11-dien-7,9-diyn-4-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.12012 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.127396 155.6
[M+Na]+ 211.109338 164.4
[M-H]- 187.112844 155.5
[M+NH4]+ 206.153943 168.4
[M+K]+ 227.083278 159.7
[M+H-H2O]+ 171.117380 142.5
[M+HCOO]- 233.118321 163.5
[M+CH3COO]- 247.133971 207.5
[M+Na-2H]- 209.094786 155.4
[M]+ 188.11957142 147.3
[M]- 188.12066858 147.3
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

No patent data available for this compound.