CID 3050831

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

Structural Information

Molecular Formula

C₁₃H₁₃NO₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)CCC2=CC=CC=N2

InChI

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

InChIKey

QFPRZCGOFRXRJN-UHFFFAOYSA-N

Compound name

2-[2-(benzenesulfonyl)ethyl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 247.0667 Da
Monoisotopic Mass: 2.1
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]+	248.073976	153.6
[M+Na]+	270.055918	162.0
[M-H]-	246.059424	159.1
[M+NH4]+	265.100523	169.8
[M+K]+	286.029858	157.4
[M+H-H2O]+	230.063960	146.0
[M+HCOO]-	292.064901	171.3
[M+CH3COO]-	306.080551	188.3
[M+Na-2H]-	268.041366	159.7
[M]+	247.06615142	155.9
[M]-	247.06724858	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe