CID 71031

S-phenyl benzenesulfonothioate

Structural Information

Molecular Formula

C₁₂H₁₀O₂S₂

SMILES

C1=CC=C(C=C1)SS(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C12H10O2S2/c13-16(14,12-9-5-2-6-10-12)15-11-7-3-1-4-8-11/h1-10H

InChIKey

ATKJLMWDXASAJA-UHFFFAOYSA-N

Compound name

benzenesulfonylsulfanylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 291
Patents: 250.01222 Da
Monoisotopic Mass: 3.2
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]+	251.01950	152.2
[M+Na]+	273.00144	161.1
[M-H]-	249.00494	158.9
[M+NH4]+	268.04604	169.8
[M+K]+	288.97538	155.4
[M+H-H2O]+	233.00948	145.7
[M+HCOO]-	295.01042	166.0
[M+CH3COO]-	309.02607	187.5
[M+Na-2H]-	270.98689	156.7
[M]+	250.01167	154.5
[M]-	250.01277	154.5

Literature stripe

literature stripe

Patent stripe

patents stripe