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: 50
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]+	217.03178	140.9
[M+Na]+	239.01372	153.2
[M-H]-	215.01722	145.5
[M+NH4]+	234.05832	163.6
[M+K]+	254.98766	147.8
[M+H-H2O]+	199.02176	137.0
[M+HCOO]-	261.02270	159.0
[M+CH3COO]-	275.03835	155.2
[M+Na-2H]-	236.99917	146.8
[M]+	216.02395	145.0
[M]-	216.02505	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe