CID 4961869

69746-86-7

Structural Information

Molecular Formula

C₆H₃Br₂ClOS

SMILES

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

InChI

InChI=1S/C6H3Br2ClOS/c7-5-1-3(4(10)2-9)6(8)11-5/h1H,2H2

InChIKey

ICLXHVWADVHPDY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.796 Da
Monoisotopic Mass: 4.0
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]+	316.80328	134.3
[M+Na]+	338.78522	149.0
[M-H]-	314.78872	142.5
[M+NH4]+	333.82982	156.3
[M+K]+	354.75916	131.7
[M+H-H2O]+	298.79326	144.1
[M+HCOO]-	360.79420	144.5
[M+CH3COO]-	374.80985	202.2
[M+Na-2H]-	336.77067	138.7
[M]+	315.79545	171.6
[M]-	315.79655	171.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.