CID 5352701

(2e,8z)-decadiene-4,6-diyn-1-yl 3-methylbutanoate

Structural Information

Molecular Formula
C15H18O2
SMILES
C/C=C\C#CC#C/C=C/COC(=O)CC(C)C
InChI
InChI=1S/C15H18O2/c1-4-5-6-7-8-9-10-11-12-17-15(16)13-14(2)3/h4-5,10-11,14H,12-13H2,1-3H3/b5-4-,11-10+
InChIKey
FPIBENZMUTVCEK-JWPKELMXSA-N
Compound name
[(2E,8Z)-deca-2,8-dien-4,6-diynyl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.13068 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.137956 162.5
[M+Na]+ 253.119898 171.1
[M-H]- 229.123404 163.1
[M+NH4]+ 248.164503 174.7
[M+K]+ 269.093838 166.8
[M+H-H2O]+ 213.127940 148.9
[M+HCOO]- 275.128881 170.6
[M+CH3COO]- 289.144531 213.8
[M+Na-2H]- 251.105346 161.1
[M]+ 230.13013142 155.9
[M]- 230.13122858 155.9
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.