CID 5368972

Isopropyl sorbate

Structural Information

Molecular Formula

C₉H₁₄O₂

SMILES

C/C=C/C=C/C(=O)OC(C)C

InChI

InChI=1S/C9H14O2/c1-4-5-6-7-9(10)11-8(2)3/h4-8H,1-3H3/b5-4+,7-6+

InChIKey

PERLTXCUPZSJTA-YTXTXJHMSA-N

Compound name

propan-2-yl (2E,4E)-hexa-2,4-dienoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 543
Patents: 154.09938 Da
Monoisotopic Mass: 2.4
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	136.2
[M+Na]+	177.08860	145.8
[M+NH4]+	172.13320	143.0
[M+K]+	193.06254	140.5
[M-H]-	153.09210	134.6
[M+Na-2H]-	175.07405	138.6
[M]+	154.09883	136.8
[M]-	154.09993	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe