CID 6435833

Allyl sorbate

Structural Information

Molecular Formula
C9H12O2
SMILES
C/C=C/C=C/C(=O)OCC=C
InChI
InChI=1S/C9H12O2/c1-3-5-6-7-9(10)11-8-4-2/h3-7H,2,8H2,1H3/b5-3+,7-6+
InChIKey
CVNZYQJBZIJLCL-TWTPFVCWSA-N
Compound name
prop-2-enyl (2E,4E)-hexa-2,4-dienoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

338
Patents

152.08372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.09100 132.9
[M+Na]+ 175.07294 140.2
[M-H]- 151.07644 133.1
[M+NH4]+ 170.11754 154.3
[M+K]+ 191.04688 138.2
[M+H-H2O]+ 135.08098 128.4
[M+HCOO]- 197.08192 156.2
[M+CH3COO]- 211.09757 175.4
[M+Na-2H]- 173.05839 137.4
[M]+ 152.08317 134.7
[M]- 152.08427 134.7
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.