CID 3321062

1620-50-4

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: 77
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	149.1
[M+Na]+	256.04028	158.0
[M-H]-	232.04378	154.9
[M+NH4]+	251.08488	165.9
[M+K]+	272.01422	153.6
[M+H-H2O]+	216.04832	141.8
[M+HCOO]-	278.04926	167.2
[M+CH3COO]-	292.06491	185.3
[M+Na-2H]-	254.02573	155.8
[M]+	233.05051	151.1
[M]-	233.05161	151.1

Literature stripe

literature stripe

Patent stripe

patents stripe