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

343
Patents

152.08372 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.090996 132.9
[M+Na]+ 175.072938 140.2
[M-H]- 151.076444 133.1
[M+NH4]+ 170.117543 154.3
[M+K]+ 191.046878 138.2
[M+H-H2O]+ 135.080980 128.4
[M+HCOO]- 197.081921 156.2
[M+CH3COO]- 211.097571 175.4
[M+Na-2H]- 173.058386 137.4
[M]+ 152.08317142 134.7
[M]- 152.08426858 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

literature stripe

Patent stripe

patents stripe