CID 16591

Allyl propyl disulfide

Structural Information

Molecular Formula

C₆H₁₂S₂

SMILES

CCCSSCC=C

InChI

InChI=1S/C6H12S2/c1-3-5-7-8-6-4-2/h3H,1,4-6H2,2H3

InChIKey

FCSSPCOFDUKHPV-UHFFFAOYSA-N

Compound name

1-(prop-2-enyldisulfanyl)propane

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 7
References: 1832
Patents: 148.03804 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]+	149.04532	130.9
[M+Na]+	171.02726	141.0
[M+NH4]+	166.07186	140.5
[M+K]+	187.00120	130.3
[M-H]-	147.03076	131.8
[M+Na-2H]-	169.01271	133.6
[M]+	148.03749	133.5
[M]-	148.03859	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe