CID 643460

Sorbic acid

Structural Information

Molecular Formula
C6H8O2
SMILES
C/C=C/C=C/C(=O)O
InChI
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
InChIKey
WSWCOQWTEOXDQX-MQQKCMAXSA-N
Compound name
(2E,4E)-hexa-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

1517
References

136625
Patents

112.05243 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.05971 121.6
[M+Na]+ 135.04165 129.2
[M-H]- 111.04515 120.7
[M+NH4]+ 130.08625 143.8
[M+K]+ 151.01559 127.7
[M+H-H2O]+ 95.049690 117.7
[M+HCOO]- 157.05063 144.0
[M+CH3COO]- 171.06628 165.1
[M+Na-2H]- 133.02710 127.0
[M]+ 112.05188 121.0
[M]- 112.05298 121.0
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.