CID 2736157

21101-56-4

Structural Information

Molecular Formula

C₁₂H₁₀O₂S₂

SMILES

C1=CC(=CC(=C1)SSC2=CC=CC(=C2)O)O

InChI

InChI=1S/C12H10O2S2/c13-9-3-1-5-11(7-9)15-16-12-6-2-4-10(14)8-12/h1-8,13-14H

InChIKey

XBNOMKROXZGMFW-UHFFFAOYSA-N

Compound name

3-[(3-hydroxyphenyl)disulfanyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 303
Patents: 250.01222 Da
Monoisotopic Mass: 3.7
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	148.7
[M+Na]+	273.00144	157.4
[M-H]-	249.00494	153.0
[M+NH4]+	268.04604	165.4
[M+K]+	288.97538	150.7
[M+H-H2O]+	233.00948	142.8
[M+HCOO]-	295.01042	160.6
[M+CH3COO]-	309.02607	160.4
[M+Na-2H]-	270.98689	150.9
[M]+	250.01167	150.1
[M]-	250.01277	150.1

Literature stripe

literature stripe

Patent stripe

patents stripe