CID 11681602

72652-33-6

Structural Information

Molecular Formula

C₆H₃Cl₃INO

SMILES

C1=C(NC=C1I)C(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C6H3Cl3INO/c7-6(8,9)5(12)4-1-3(10)2-11-4/h1-2,11H

InChIKey

PAVKKFAIAQPCRG-UHFFFAOYSA-N

Compound name

2,2,2-trichloro-1-(4-iodo-1H-pyrrol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 123
Patents: 336.8325 Da
Monoisotopic Mass: 3.2
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]+	337.83978	146.3
[M+Na]+	359.82172	149.6
[M-H]-	335.82522	139.7
[M+NH4]+	354.86632	160.6
[M+K]+	375.79566	149.4
[M+H-H2O]+	319.82976	139.3
[M+HCOO]-	381.83070	148.2
[M+CH3COO]-	395.84635	190.6
[M+Na-2H]-	357.80717	138.3
[M]+	336.83195	144.5
[M]-	336.83305	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe