CID 1714571

183268-72-6

Structural Information

Molecular Formula

C₇H₆Cl₃NO

SMILES

CC1=CC=C(N1)C(=O)C(Cl)(Cl)Cl

InChI

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

InChIKey

VKZUOGVHBCUWMI-UHFFFAOYSA-N

Compound name

2,2,2-trichloro-1-(5-methyl-1H-pyrrol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 48
Patents: 224.95149 Da
Monoisotopic Mass: 3.0
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	144.4
[M+Na]+	247.94071	154.3
[M-H]-	223.94421	144.0
[M+NH4]+	242.98531	163.5
[M+K]+	263.91465	148.3
[M+H-H2O]+	207.94875	140.7
[M+HCOO]-	269.94969	149.9
[M+CH3COO]-	283.96534	182.6
[M+Na-2H]-	245.92616	147.0
[M]+	224.95094	145.1
[M]-	224.95204	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe