CID 441151

1,2-dihydroxydibenzothiophene

Structural Information

Molecular Formula

C₁₂H₈O₂S

SMILES

C1=CC=C2C(=C1)C3=C(S2)C=CC(=C3O)O

InChI

InChI=1S/C12H8O2S/c13-8-5-6-10-11(12(8)14)7-3-1-2-4-9(7)15-10/h1-6,13-14H

InChIKey

VKHFOUIAKVUCEF-UHFFFAOYSA-N

Compound name

dibenzothiophene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 47
Patents: 216.0245 Da
Monoisotopic Mass: 3.6
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]+	217.031776	140.9
[M+Na]+	239.013718	153.2
[M-H]-	215.017224	145.5
[M+NH4]+	234.058323	163.6
[M+K]+	254.987658	147.8
[M+H-H2O]+	199.021760	137.0
[M+HCOO]-	261.022701	159.0
[M+CH3COO]-	275.038351	155.2
[M+Na-2H]-	236.999166	146.8
[M]+	216.02395142	145.0
[M]-	216.02504858	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe