CID 5368950

Propyl sorbate

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

CCCOC(=O)/C=C/C=C/C

InChI

InChI=1S/C9H14O2/c1-3-5-6-7-9(10)11-8-4-2/h3,5-7H,4,8H2,1-2H3/b5-3+,7-6+

InChIKey

JAVXBQKCKGHZHM-TWTPFVCWSA-N

Compound name

propyl (2E,4E)-hexa-2,4-dienoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 237
Patents: 154.09938 Da
Monoisotopic Mass: 2.5
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]+	155.10666	136.1
[M+Na]+	177.08860	146.0
[M+NH4]+	172.13320	142.9
[M+K]+	193.06254	139.8
[M-H]-	153.09210	134.7
[M+Na-2H]-	175.07405	138.8
[M]+	154.09883	136.7
[M]-	154.09993	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe