CID 97180

Phenyl 3-phenylpropyl sulfone

Structural Information

Molecular Formula

C₁₅H₁₆O₂S

SMILES

C1=CC=C(C=C1)CCCS(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C15H16O2S/c16-18(17,15-11-5-2-6-12-15)13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12H,7,10,13H2

InChIKey

CQWZXJPKOFUKCS-UHFFFAOYSA-N

Compound name

3-(benzenesulfonyl)propylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 260.0871 Da
Monoisotopic Mass: 3.5
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]+	261.09438	158.3
[M+Na]+	283.07632	172.4
[M+NH4]+	278.12092	167.3
[M+K]+	299.05026	162.3
[M-H]-	259.07982	162.5
[M+Na-2H]-	281.06177	167.8
[M]+	260.08655	162.2
[M]-	260.08765	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe