CID 6537958

2,4-hexadienyl butyrate

Structural Information

Molecular Formula
C10H16O2
SMILES
CCCC(=O)OC/C=C/C=C/C
InChI
InChI=1S/C10H16O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3,5-7H,4,8-9H2,1-2H3/b5-3+,7-6+
InChIKey
PTJGYWXDEDRLPB-TWTPFVCWSA-N
Compound name
[(2E,4E)-hexa-2,4-dienyl] butanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

85
Patents

168.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.12232 139.3
[M+Na]+ 191.10426 145.9
[M-H]- 167.10776 139.3
[M+NH4]+ 186.14886 160.2
[M+K]+ 207.07820 144.3
[M+H-H2O]+ 151.11230 134.5
[M+HCOO]- 213.11324 162.1
[M+CH3COO]- 227.12889 179.3
[M+Na-2H]- 189.08971 143.2
[M]+ 168.11449 142.1
[M]- 168.11559 142.1
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

patents stripe