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

8
Annotation Hits: 598
References: 93538
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]+	185.04195	133.9
[M+Na]+	207.02389	145.9
[M-H]-	183.02739	140.7
[M+NH4]+	202.06849	158.9
[M+K]+	222.99783	141.1
[M+H-H2O]+	167.03193	129.3
[M+HCOO]-	229.03287	154.8
[M+CH3COO]-	243.04852	149.3
[M+Na-2H]-	205.00934	141.5
[M]+	184.03412	137.9
[M]-	184.03522	137.9

Literature stripe

literature stripe

Patent stripe

patents stripe