CID 6444753

Cyclohexyl sorbate

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

C/C=C/C=C/C(=O)OC1CCCCC1

InChI

InChI=1S/C12H18O2/c1-2-3-5-10-12(13)14-11-8-6-4-7-9-11/h2-3,5,10-11H,4,6-9H2,1H3/b3-2+,10-5+

InChIKey

PXMGDFPSLWNZLC-XPQLPGEHSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 194.13068 Da
Monoisotopic Mass: 3.4
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]+	195.13796	146.5
[M+Na]+	217.11990	150.3
[M-H]-	193.12340	148.7
[M+NH4]+	212.16450	165.6
[M+K]+	233.09384	148.1
[M+H-H2O]+	177.12794	140.5
[M+HCOO]-	239.12888	165.8
[M+CH3COO]-	253.14453	181.8
[M+Na-2H]-	215.10535	148.9
[M]+	194.13013	143.1
[M]-	194.13123	143.1

Literature stripe

literature stripe

Patent stripe

patents stripe