CID 374055

Nsc651256

Structural Information

Molecular Formula

C₂₀H₁₄OS

SMILES

C1=CC=C(C=C1)C2(C3=CC=CC=C3C(=O)S2)C4=CC=CC=C4

InChI

InChI=1S/C20H14OS/c21-19-17-13-7-8-14-18(17)20(22-19,15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14H

InChIKey

RTOLLIIPIHMGAY-UHFFFAOYSA-N

Compound name

3,3-diphenyl-2-benzothiophen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.07654 Da
Monoisotopic Mass: 5.1
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]+	303.08382	170.7
[M+Na]+	325.06576	180.5
[M-H]-	301.06926	181.9
[M+NH4]+	320.11036	190.8
[M+K]+	341.03970	173.8
[M+H-H2O]+	285.07380	163.2
[M+HCOO]-	347.07474	189.4
[M+CH3COO]-	361.09039	183.2
[M+Na-2H]-	323.05121	174.1
[M]+	302.07599	171.8
[M]-	302.07709	171.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.