CID 529388

1113-13-9

Structural Information

Molecular Formula

C₆H₁₄O₂S₂

SMILES

CCCSS(=O)(=O)CCC

InChI

InChI=1S/C6H14O2S2/c1-3-5-9-10(7,8)6-4-2/h3-6H2,1-2H3

InChIKey

OUIASSQOLAEHIR-UHFFFAOYSA-N

Compound name

1-propylsulfonylsulfanylpropane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 133
Patents: 182.04352 Da
Monoisotopic Mass: 1.8
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]+	183.05080	137.0
[M+Na]+	205.03274	144.7
[M-H]-	181.03624	137.2
[M+NH4]+	200.07734	157.5
[M+K]+	221.00668	141.6
[M+H-H2O]+	165.04078	132.0
[M+HCOO]-	227.04172	148.6
[M+CH3COO]-	241.05737	178.7
[M+Na-2H]-	203.01819	138.4
[M]+	182.04297	141.7
[M]-	182.04407	141.7

Literature stripe

literature stripe

Patent stripe

patents stripe