CID 5369076

Butyl sorbate

Structural Information

Molecular Formula
C10H16O2
SMILES
CCCCOC(=O)/C=C/C=C/C
InChI
InChI=1S/C10H16O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3,5,7-8H,4,6,9H2,1-2H3/b5-3+,8-7+
InChIKey
SCVZKPKDMFXESQ-VSAQMIDASA-N
Compound name
butyl (2E,4E)-hexa-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

537
Patents

168.11504 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 139.3
[M+Na]+ 191.104258 145.9
[M-H]- 167.107764 139.3
[M+NH4]+ 186.148863 160.2
[M+K]+ 207.078198 144.3
[M+H-H2O]+ 151.112300 134.5
[M+HCOO]- 213.113241 162.1
[M+CH3COO]- 227.128891 179.3
[M+Na-2H]- 189.089706 143.2
[M]+ 168.11449142 142.1
[M]- 168.11558858 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