CID 3050823

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

Structural Information

Molecular Formula

C₁₅H₁₇NO₃S

SMILES

CCOC1=CC=C(C=C1)S(=O)(=O)CCC2=CC=NC=C2

InChI

InChI=1S/C15H17NO3S/c1-2-19-14-3-5-15(6-4-14)20(17,18)12-9-13-7-10-16-11-8-13/h3-8,10-11H,2,9,12H2,1H3

InChIKey

LMUQMAQMUHVQRY-UHFFFAOYSA-N

Compound name

4-[2-(4-ethoxyphenyl)sulfonylethyl]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 291.09293 Da
Monoisotopic Mass: 2.4
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]+	292.100206	165.7
[M+Na]+	314.082148	173.8
[M-H]-	290.085654	171.2
[M+NH4]+	309.126753	180.3
[M+K]+	330.056088	169.4
[M+H-H2O]+	274.090190	157.6
[M+HCOO]-	336.091131	182.9
[M+CH3COO]-	350.106781	197.4
[M+Na-2H]-	312.067596	170.3
[M]+	291.09238142	170.5
[M]-	291.09347858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.