CID 706406

2-acetyl-1-(phenylsulfonyl)pyrrole

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

CC(=O)C1=CC=CN1S(=O)(=O)C2=CC=CC=C2

InChI

InChI=1S/C12H11NO3S/c1-10(14)12-8-5-9-13(12)17(15,16)11-6-3-2-4-7-11/h2-9H,1H3

InChIKey

HJDMXZKPGSYRAE-UHFFFAOYSA-N

Compound name

1-[1-(benzenesulfonyl)pyrrol-2-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 25
Patents: 249.04596 Da
Monoisotopic Mass: 1.9
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]+	250.05324	154.3
[M+Na]+	272.03518	166.2
[M+NH4]+	267.07978	161.6
[M+K]+	288.00912	160.9
[M-H]-	248.03868	155.9
[M+Na-2H]-	270.02063	161.0
[M]+	249.04541	156.8
[M]-	249.04651	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe