CID 3765034

Phenyl 4-pyridylmethyl sulfone

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)CC2=CC=NC=C2

InChI

InChI=1S/C12H11NO2S/c14-16(15,12-4-2-1-3-5-12)10-11-6-8-13-9-7-11/h1-9H,10H2

InChIKey

ICAWSHPNBFDPBV-UHFFFAOYSA-N

Compound name

4-(benzenesulfonylmethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 233.05106 Da
Monoisotopic Mass: 1.0
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]+	234.058336	149.1
[M+Na]+	256.040278	158.0
[M-H]-	232.043784	154.9
[M+NH4]+	251.084883	165.9
[M+K]+	272.014218	153.6
[M+H-H2O]+	216.048320	141.8
[M+HCOO]-	278.049261	167.2
[M+CH3COO]-	292.064911	185.3
[M+Na-2H]-	254.025726	155.8
[M]+	233.05051142	151.1
[M]-	233.05160858	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe