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

4
Annotation Hits: 1
References: 176
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]+	155.106656	134.7
[M+Na]+	177.088598	141.6
[M-H]-	153.092104	134.8
[M+NH4]+	172.133203	156.1
[M+K]+	193.062538	140.3
[M+H-H2O]+	137.096640	130.1
[M+HCOO]-	199.097581	157.7
[M+CH3COO]-	213.113231	176.3
[M+Na-2H]-	175.074046	139.1
[M]+	154.09883142	137.1
[M]-	154.09992858	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe