CID 6437419

Isobutyl sorbate

Structural Information

Molecular Formula
C10H16O2
SMILES
C/C=C/C=C/C(=O)OCC(C)C
InChI
InChI=1S/C10H16O2/c1-4-5-6-7-10(11)12-8-9(2)3/h4-7,9H,8H2,1-3H3/b5-4+,7-6+
InChIKey
LPMAVIRJZLOTCU-YTXTXJHMSA-N
Compound name
2-methylpropyl (2E,4E)-hexa-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

168.11504 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.122316 139.5
[M+Na]+ 191.104258 145.9
[M-H]- 167.107764 139.5
[M+NH4]+ 186.148863 160.3
[M+K]+ 207.078198 144.7
[M+H-H2O]+ 151.112300 134.8
[M+HCOO]- 213.113241 161.2
[M+CH3COO]- 227.128891 180.1
[M+Na-2H]- 189.089706 142.2
[M]+ 168.11449142 141.7
[M]- 168.11558858 141.7
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.