CID 88158913

(+)-1-methylpropyl 3-(methylthio)-2-propenyl disulfide

Structural Information

Molecular Formula

C₈H₁₆S₃

SMILES

CCC(C)SSC/C=C/SC

InChI

InChI=1S/C8H16S3/c1-4-8(2)11-10-7-5-6-9-3/h5-6,8H,4,7H2,1-3H3/b6-5+

InChIKey

JNQZEVXCRPIXDB-AATRIKPKSA-N

Compound name

2-[[(E)-3-methylsulfanylprop-2-enyl]disulfanyl]butane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.04141 Da
Monoisotopic Mass: 3.0
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]+	209.04869	141.3
[M+Na]+	231.03063	147.3
[M-H]-	207.03413	140.4
[M+NH4]+	226.07523	160.3
[M+K]+	247.00457	141.6
[M+H-H2O]+	191.03867	135.5
[M+HCOO]-	253.03961	145.6
[M+CH3COO]-	267.05526	187.3
[M+Na-2H]-	229.01608	138.6
[M]+	208.04086	143.5
[M]-	208.04196	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe