CID 149267

2-acetyl-3,4,5-trichlorothiophene

Structural Information

Molecular Formula

C₆H₃Cl₃OS

SMILES

CC(=O)C1=C(C(=C(S1)Cl)Cl)Cl

InChI

InChI=1S/C6H3Cl3OS/c1-2(10)5-3(7)4(8)6(9)11-5/h1H3

InChIKey

WQUPBUNZMUOHGG-UHFFFAOYSA-N

Compound name

1-(3,4,5-trichlorothiophen-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 227.89702 Da
Monoisotopic Mass: 3.8
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]+	228.90430	141.0
[M+Na]+	250.88624	152.9
[M-H]-	226.88974	144.5
[M+NH4]+	245.93084	163.0
[M+K]+	266.86018	147.4
[M+H-H2O]+	210.89428	139.3
[M+HCOO]-	272.89522	146.0
[M+CH3COO]-	286.91087	185.9
[M+Na-2H]-	248.87169	139.6
[M]+	227.89647	146.1
[M]-	227.89757	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe