CID 321487

2-(trichloroacetyl)pyrrole

Structural Information

Molecular Formula

C₆H₄Cl₃NO

SMILES

C1=CNC(=C1)C(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C6H4Cl3NO/c7-6(8,9)5(11)4-2-1-3-10-4/h1-3,10H

InChIKey

BBFDGMDENAEMKF-UHFFFAOYSA-N

Compound name

2,2,2-trichloro-1-(1H-pyrrol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 681
Patents: 210.93585 Da
Monoisotopic Mass: 2.8
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]+	211.943126	140.4
[M+Na]+	233.925068	149.8
[M-H]-	209.928574	139.8
[M+NH4]+	228.969673	159.7
[M+K]+	249.899008	144.0
[M+H-H2O]+	193.933110	136.5
[M+HCOO]-	255.934051	146.2
[M+CH3COO]-	269.949701	178.6
[M+Na-2H]-	231.910516	144.1
[M]+	210.93530142	140.4
[M]-	210.93639858	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe