CID 687324

Pyridine, 4-(2-(phenylsulfonyl)ethyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₃NO₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)CCC2=CC=NC=C2

InChI

InChI=1S/C13H13NO2S/c15-17(16,13-4-2-1-3-5-13)11-8-12-6-9-14-10-7-12/h1-7,9-10H,8,11H2

InChIKey

RDYRANKGZNQOQA-UHFFFAOYSA-N

Compound name

4-[2-(benzenesulfonyl)ethyl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 247.0667 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]+	248.07398	153.6
[M+Na]+	270.05592	162.0
[M-H]-	246.05942	159.1
[M+NH4]+	265.10052	169.8
[M+K]+	286.02986	157.4
[M+H-H2O]+	230.06396	146.0
[M+HCOO]-	292.06490	171.3
[M+CH3COO]-	306.08055	188.3
[M+Na-2H]-	268.04137	159.7
[M]+	247.06615	155.9
[M]-	247.06725	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe