CID 2736945

386715-51-1

Structural Information

Molecular Formula

C₉H₁₁NO₃S

SMILES

CC1=NC(=CC=C1)C(=O)CS(=O)(=O)C

InChI

InChI=1S/C9H11NO3S/c1-7-4-3-5-8(10-7)9(11)6-14(2,12)13/h3-5H,6H2,1-2H3

InChIKey

RIIUSEYOSRDNLM-UHFFFAOYSA-N

Compound name

1-(6-methylpyridin-2-yl)-2-methylsulfonylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 213.04596 Da
Monoisotopic Mass: 0.7
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]+	214.05324	145.5
[M+Na]+	236.03518	156.9
[M+NH4]+	231.07978	152.2
[M+K]+	252.00912	150.5
[M-H]-	212.03868	145.1
[M+Na-2H]-	234.02063	150.4
[M]+	213.04541	147.3
[M]-	213.04651	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe