CID 69497

Phenyl p-tolyl sulfone

Structural Information

Molecular Formula

C₁₃H₁₂O₂S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C13H12O2S/c1-11-7-9-13(10-8-11)16(14,15)12-5-3-2-4-6-12/h2-10H,1H3

InChIKey

YBRXHRWLEFCFEG-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-4-methylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 6
References: 588
Patents: 232.0558 Da
Monoisotopic Mass: 3.1
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]+	233.063076	148.6
[M+Na]+	255.045018	157.8
[M-H]-	231.048524	156.0
[M+NH4]+	250.089623	167.0
[M+K]+	271.018958	153.5
[M+H-H2O]+	215.053060	142.1
[M+HCOO]-	277.054001	167.5
[M+CH3COO]-	291.069651	186.8
[M+Na-2H]-	253.030466	154.1
[M]+	232.05525142	150.9
[M]-	232.05634858	150.9

Literature stripe

literature stripe

Patent stripe

patents stripe