CID 5363491

Sorbyl acetate

Structural Information

Molecular Formula
C8H12O2
SMILES
C/C=C/C=C/COC(=O)C
InChI
InChI=1S/C8H12O2/c1-3-4-5-6-7-10-8(2)9/h3-6H,7H2,1-2H3/b4-3+,6-5+
InChIKey
PXVKYPFROMBALG-VNKDHWASSA-N
Compound name
[(2E,4E)-hexa-2,4-dienyl] acetate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1
References

188
Patents

140.08372 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.09100 130.0
[M+Na]+ 163.07294 137.4
[M-H]- 139.07644 130.3
[M+NH4]+ 158.11754 151.9
[M+K]+ 179.04688 136.3
[M+H-H2O]+ 123.08098 125.6
[M+HCOO]- 185.08192 153.4
[M+CH3COO]- 199.09757 173.2
[M+Na-2H]- 161.05839 135.0
[M]+ 140.08317 132.0
[M]- 140.08427 132.0
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.