CID 15558632

1-acetoxy-4,6-tetradecadiene-8,10,12-triyne

Structural Information

Molecular Formula
C16H16O2
SMILES
CC#CC#CC#C/C=C/C=C/CCCOC(=O)C
InChI
InChI=1S/C16H16O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-18-16(2)17/h9-12H,13-15H2,1-2H3/b10-9+,12-11+
InChIKey
CWMYRIMGSBQMJG-HULFFUFUSA-N
Compound name
[(4E,6E)-tetradeca-4,6-dien-8,10,12-triynyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.11504 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.122316 169.7
[M+Na]+ 263.104258 177.3
[M-H]- 239.107764 172.3
[M+NH4]+ 258.148863 177.1
[M+K]+ 279.078198 173.2
[M+H-H2O]+ 223.112300 158.0
[M+HCOO]- 285.113241 172.7
[M+CH3COO]- 299.128891 231.6
[M+Na-2H]- 261.089706 167.2
[M]+ 240.11449142 163.1
[M]- 240.11558858 163.1
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.