CID 29886

4-dibenzothiophenecarboxylic acid

Structural Information

Molecular Formula

C₁₃H₈O₂S

SMILES

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

InChI

InChI=1S/C13H8O2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7H,(H,14,15)

InChIKey

WHDBZUDFOQNASQ-UHFFFAOYSA-N

Compound name

dibenzothiophene-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 43
Patents: 228.0245 Da
Monoisotopic Mass: 3.8
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]+	229.03178	145.2
[M+Na]+	251.01372	159.7
[M+NH4]+	246.05832	155.7
[M+K]+	266.98766	152.0
[M-H]-	227.01722	148.5
[M+Na-2H]-	248.99917	151.9
[M]+	228.02395	148.8
[M]-	228.02505	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe