CID 85776791

Schembl7112465

Structural Information

Molecular Formula

C₆H₁₀O₂S₂

SMILES

C=CCSS(=O)(=O)CC=C

InChI

InChI=1S/C6H10O2S2/c1-3-5-9-10(7,8)6-4-2/h3-4H,1-2,5-6H2

InChIKey

FKSYNVLOSJKCKH-UHFFFAOYSA-N

Compound name

3-prop-2-enylsulfonylsulfanylprop-1-ene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 71
Patents: 178.01222 Da
Monoisotopic Mass: 1.3
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]+	179.01950	135.3
[M+Na]+	201.00144	143.5
[M-H]-	177.00494	135.6
[M+NH4]+	196.04604	155.8
[M+K]+	216.97538	139.3
[M+H-H2O]+	161.00948	130.5
[M+HCOO]-	223.01042	147.3
[M+CH3COO]-	237.02607	176.8
[M+Na-2H]-	198.98689	136.7
[M]+	178.01167	138.6
[M]-	178.01277	138.6

Literature stripe

literature stripe

Patent stripe

patents stripe