CID 28719

17739-80-9

Structural Information

Molecular Formula

C₁₉H₁₁ClOS

SMILES

C1=CC=C2C(=C1)C3=C(S2)C=C(C=C3)C(=O)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C19H11ClOS/c20-14-8-5-12(6-9-14)19(21)13-7-10-16-15-3-1-2-4-17(15)22-18(16)11-13/h1-11H

InChIKey

NEVBJBQRKYPRLB-UHFFFAOYSA-N

Compound name

(4-chlorophenyl)-dibenzothiophen-3-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 322.0219 Da
Monoisotopic Mass: 6.4
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]+	323.029176	172.1
[M+Na]+	345.011118	184.4
[M-H]-	321.014624	181.8
[M+NH4]+	340.055723	192.1
[M+K]+	360.985058	176.7
[M+H-H2O]+	305.019160	166.4
[M+HCOO]-	367.020101	186.6
[M+CH3COO]-	381.035751	185.2
[M+Na-2H]-	342.996566	175.4
[M]+	322.02135142	179.0
[M]-	322.02244858	179.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.