CID 5281165

(z)-3,5-hexadienyl butyrate

Structural Information

Molecular Formula
C10H16O2
SMILES
CCCC(=O)OCC/C=C\C=C
InChI
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-6H,1,4,7-9H2,2H3/b6-5-
InChIKey
USOPMHKCANPDTP-WAYWQWQTSA-N
Compound name
[(3Z)-hexa-3,5-dienyl] butanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.11504 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 139.1
[M+Na]+ 191.10426 145.6
[M-H]- 167.10776 139.0
[M+NH4]+ 186.14886 159.9
[M+K]+ 207.07820 144.0
[M+H-H2O]+ 151.11230 134.3
[M+HCOO]- 213.11324 161.8
[M+CH3COO]- 227.12889 180.0
[M+Na-2H]- 189.08971 143.0
[M]+ 168.11449 142.0
[M]- 168.11559 142.0
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.