CID 31178

3-acetyldibenzothiophene

Structural Information

Molecular Formula

C₁₄H₁₀OS

SMILES

CC(=O)C1=CC2=C(C=C1)C3=CC=CC=C3S2

InChI

InChI=1S/C14H10OS/c1-9(15)10-6-7-12-11-4-2-3-5-13(11)16-14(12)8-10/h2-8H,1H3

InChIKey

OYNXXWUYUGWMGP-UHFFFAOYSA-N

Compound name

1-dibenzothiophen-3-ylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 226.04524 Da
Monoisotopic Mass: 4.1
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]+	227.05252	146.9
[M+Na]+	249.03446	158.4
[M-H]-	225.03796	153.6
[M+NH4]+	244.07906	170.2
[M+K]+	265.00840	153.7
[M+H-H2O]+	209.04250	142.0
[M+HCOO]-	271.04344	166.2
[M+CH3COO]-	285.05909	161.4
[M+Na-2H]-	247.01991	151.7
[M]+	226.04469	152.0
[M]-	226.04579	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe