CID 681957

13668-93-4

Structural Information

Molecular Formula

C₆H₃Cl₃OS

SMILES

C1=C(SC(=C1C(=O)CCl)Cl)Cl

InChI

InChI=1S/C6H3Cl3OS/c7-2-4(10)3-1-5(8)11-6(3)9/h1H,2H2

InChIKey

JZKWVEHRDTWYBT-UHFFFAOYSA-N

Compound name

2-chloro-1-(2,5-dichlorothiophen-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 5
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	141.8
[M+Na]+	250.88624	152.9
[M-H]-	226.88974	145.0
[M+NH4]+	245.93084	163.6
[M+K]+	266.86018	147.4
[M+H-H2O]+	210.89428	139.7
[M+HCOO]-	272.89522	146.9
[M+CH3COO]-	286.91087	184.8
[M+Na-2H]-	248.87169	140.9
[M]+	227.89647	146.5
[M]-	227.89757	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe