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
3
Annotation Hits

1
References

9
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

literature stripe

Patent stripe

patents stripe