CID 5807986

Refchem:1092793

Structural Information

Molecular Formula
C14H18O3
SMILES
C/C=C/C#CC#CC(C(/C=C/CCCO)O)O
InChI
InChI=1S/C14H18O3/c1-2-3-4-5-7-10-13(16)14(17)11-8-6-9-12-15/h2-3,8,11,13-17H,6,9,12H2,1H3/b3-2+,11-8+
InChIKey
RKOQCMNXJZJWBU-FWTOVJONSA-N
Compound name
(4E,12E)-tetradeca-4,12-dien-8,10-diyne-1,6,7-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

234.1256 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 166.2
[M+Na]+ 257.11482 173.8
[M-H]- 233.11832 164.2
[M+NH4]+ 252.15942 176.8
[M+K]+ 273.08876 169.2
[M+H-H2O]+ 217.12286 153.1
[M+HCOO]- 279.12380 171.6
[M+CH3COO]- 293.13945 209.2
[M+Na-2H]- 255.10027 163.8
[M]+ 234.12505 157.1
[M]- 234.12615 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.