CID 85627657

4,6-heptadiyne-1,3-diol

Structural Information

Molecular Formula
C7H8O2
SMILES
C#CC#CC(CCO)O
InChI
InChI=1S/C7H8O2/c1-2-3-4-7(9)5-6-8/h1,7-9H,5-6H2
InChIKey
VTFRDZFVCKUXNE-UHFFFAOYSA-N
Compound name
hepta-4,6-diyne-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

124.05243 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 125.059706 139.8
[M+Na]+ 147.041648 149.1
[M-H]- 123.045154 139.2
[M+NH4]+ 142.086253 153.6
[M+K]+ 163.015588 146.4
[M+H-H2O]+ 107.049690 127.2
[M+HCOO]- 169.050631 147.8
[M+CH3COO]- 183.066281 198.3
[M+Na-2H]- 145.027096 141.4
[M]+ 124.05188142 130.9
[M]- 124.05297858 130.9
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.