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

9
Annotation Hits: 1507
References: 277186
Patents: 112.05243 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	113.05971	123.3
[M+Na]+	135.04165	133.2
[M+NH4]+	130.08625	130.3
[M+K]+	151.01559	128.1
[M-H]-	111.04515	121.4
[M+Na-2H]-	133.02710	126.2
[M]+	112.05188	123.8
[M]-	112.05298	123.8

Literature stripe

literature stripe

Patent stripe

patents stripe