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: 1514
References: 138084
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	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

Literature stripe

literature stripe

Patent stripe

patents stripe