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
2
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]+ 119.049136 153.8
[M+Na]+ 141.031078 162.2
[M-H]- 117.034584 156.4
[M+NH4]+ 136.075683 162.8
[M+K]+ 157.005018 159.0
[M+H-H2O]+ 101.039120 142.9
[M+HCOO]- 163.040061 157.3
[M+CH3COO]- 177.055711 222.9
[M+Na-2H]- 139.016526 153.5
[M]+ 118.04131142 146.1
[M]- 118.04240858 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.