CID 203366

14227-19-1

Structural Information

Molecular Formula

C₉H₁₀OS₂

SMILES

CC1=CC=C(C=C1)SSC(=O)C

InChI

InChI=1S/C9H10OS2/c1-7-3-5-9(6-4-7)12-11-8(2)10/h3-6H,1-2H3

InChIKey

MWBSATMSRDPDDN-UHFFFAOYSA-N

Compound name

S-(4-methylphenyl)sulfanyl ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 198.0173 Da
Monoisotopic Mass: 2.6
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]+	199.02458	137.7
[M+Na]+	221.00652	146.2
[M-H]-	197.01002	141.6
[M+NH4]+	216.05112	157.9
[M+K]+	236.98046	142.1
[M+H-H2O]+	181.01456	132.1
[M+HCOO]-	243.01550	150.5
[M+CH3COO]-	257.03115	182.5
[M+Na-2H]-	218.99197	138.5
[M]+	198.01675	140.9
[M]-	198.01785	140.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.