CID 7130688

2,2,2-trichloro-1-(4-chloro-1h-pyrrol-2-yl)ethan-1-one

Structural Information

Molecular Formula

C₆H₃Cl₄NO

SMILES

C1=C(NC=C1Cl)C(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C6H3Cl4NO/c7-3-1-4(11-2-3)5(12)6(8,9)10/h1-2,11H

InChIKey

UKLOTOWQAZVCIS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 244.89688 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]+	245.90416	147.7
[M+Na]+	267.88610	157.2
[M-H]-	243.88960	145.8
[M+NH4]+	262.93070	165.3
[M+K]+	283.86004	151.2
[M+H-H2O]+	227.89414	144.3
[M+HCOO]-	289.89508	147.8
[M+CH3COO]-	303.91073	186.1
[M+Na-2H]-	265.87155	149.2
[M]+	244.89633	146.9
[M]-	244.89743	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe