CID 2777164

2,2,2-trichloro-1-(1-methyl-1h-pyrrol-2-yl)-1-ethanone

Structural Information

Molecular Formula

C₇H₆Cl₃NO

SMILES

CN1C=CC=C1C(=O)C(Cl)(Cl)Cl

InChI

InChI=1S/C7H6Cl3NO/c1-11-4-2-3-5(11)6(12)7(8,9)10/h2-4H,1H3

InChIKey

LWGNISUGCOYWRL-UHFFFAOYSA-N

Compound name

2,2,2-trichloro-1-(1-methylpyrrol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 127
Patents: 224.95149 Da
Monoisotopic Mass: 2.5
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]+	225.95877	144.3
[M+Na]+	247.94071	154.6
[M-H]-	223.94421	145.2
[M+NH4]+	242.98531	164.1
[M+K]+	263.91465	149.5
[M+H-H2O]+	207.94875	140.2
[M+HCOO]-	269.94969	151.2
[M+CH3COO]-	283.96534	185.1
[M+Na-2H]-	245.92616	147.3
[M]+	224.95094	146.8
[M]-	224.95204	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe