CID 3023

Dibenzothiophene

Structural Information

Molecular Formula

C₁₂H₈S

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3S2

InChI

InChI=1S/C12H8S/c1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11/h1-8H

InChIKey

IYYZUPMFVPLQIF-UHFFFAOYSA-N

Compound name

dibenzothiophene

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 599
References: 85300
Patents: 184.03467 Da
Monoisotopic Mass: 4.4
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]+	185.041946	133.9
[M+Na]+	207.023888	145.9
[M-H]-	183.027394	140.7
[M+NH4]+	202.068493	158.9
[M+K]+	222.997828	141.1
[M+H-H2O]+	167.031930	129.3
[M+HCOO]-	229.032871	154.8
[M+CH3COO]-	243.048521	149.3
[M+Na-2H]-	205.009336	141.5
[M]+	184.03412142	137.9
[M]-	184.03521858	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe