CID 3321062

2-[(phenylsulfonyl)methyl]pyridine

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)CC2=CC=CC=N2

InChI

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

InChIKey

PPFKQEVWJGRSJC-UHFFFAOYSA-N

Compound name

2-(benzenesulfonylmethyl)pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 75
Patents: 233.05106 Da
Monoisotopic Mass: 1.6
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]+	234.05834	149.2
[M+Na]+	256.04028	163.7
[M+NH4]+	251.08488	157.8
[M+K]+	272.01422	154.6
[M-H]-	232.04378	152.7
[M+Na-2H]-	254.02573	159.0
[M]+	233.05051	152.9
[M]-	233.05161	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe