CID 11679812

2,4,6-octatriyn-1-ol

Structural Information

Molecular Formula
C8H6O
SMILES
CC#CC#CC#CCO
InChI
InChI=1S/C8H6O/c1-2-3-4-5-6-7-8-9/h9H,8H2,1H3
InChIKey
CDDRQTICNABTAT-UHFFFAOYSA-N
Compound name
octa-2,4,6-triyn-1-ol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4
Patents

118.04186 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 119.04914 154.1
[M+Na]+ 141.03108 162.5
[M-H]- 117.03458 156.7
[M+NH4]+ 136.07568 163.1
[M+K]+ 157.00502 159.3
[M+H-H2O]+ 101.03912 143.2
[M+HCOO]- 163.04006 157.6
[M+CH3COO]- 177.05571 222.6
[M+Na-2H]- 139.01653 153.7
[M]+ 118.04131 146.4
[M]- 118.04241 146.4
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

patents stripe