CID 85868636

3,5,7-octatriyn-1-ol

Structural Information

Molecular Formula
C8H6O
SMILES
C#CC#CC#CCCO
InChI
InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h1,9H,7-8H2
InChIKey
UKLDABCYBVVGHL-UHFFFAOYSA-N
Compound name
octa-3,5,7-triyn-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

118.04186 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.04914 153.8
[M+Na]+ 141.03108 162.2
[M-H]- 117.03458 156.4
[M+NH4]+ 136.07568 162.8
[M+K]+ 157.00502 159.0
[M+H-H2O]+ 101.03912 142.9
[M+HCOO]- 163.04006 157.3
[M+CH3COO]- 177.05571 222.9
[M+Na-2H]- 139.01653 153.5
[M]+ 118.04131 146.1
[M]- 118.04241 146.1
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.