CID 5386591

Ajoene

Structural Information

Molecular Formula

C₉H₁₄OS₃

SMILES

C=CCSS/C=C/CS(=O)CC=C

InChI

InChI=1S/C9H14OS3/c1-3-6-11-12-7-5-9-13(10)8-4-2/h3-5,7H,1-2,6,8-9H2/b7-5+

InChIKey

IXELFRRANAOWSF-FNORWQNLSA-N

Compound name

(E)-1-(prop-2-enyldisulfanyl)-3-prop-2-enylsulfinylprop-1-ene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 134
References: 1419
Patents: 234.02068 Da
Monoisotopic Mass: 1.7
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]+	235.02796	148.4
[M+Na]+	257.00990	154.5
[M-H]-	233.01340	147.2
[M+NH4]+	252.05450	166.0
[M+K]+	272.98384	147.1
[M+H-H2O]+	217.01794	142.3
[M+HCOO]-	279.01888	153.2
[M+CH3COO]-	293.03453	189.3
[M+Na-2H]-	254.99535	145.3
[M]+	234.02013	150.2
[M]-	234.02123	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe