CID 76561

3112-88-7

Structural Information

Molecular Formula

C₁₃H₁₂O₂S

SMILES

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

InChI

InChI=1S/C13H12O2S/c14-16(15,13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-10H,11H2

InChIKey

FABCMLOTUSCWOR-UHFFFAOYSA-N

Compound name

benzenesulfonylmethylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 343
Patents: 232.0558 Da
Monoisotopic Mass: 2.0
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]+	233.063076	149.2
[M+Na]+	255.045018	157.6
[M-H]-	231.048524	156.3
[M+NH4]+	250.089623	167.4
[M+K]+	271.018958	153.2
[M+H-H2O]+	215.053060	142.5
[M+HCOO]-	277.054001	168.2
[M+CH3COO]-	291.069651	185.7
[M+Na-2H]-	253.030466	155.3
[M]+	232.05525142	151.1
[M]-	232.05634858	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe