CID 2757188

62673-67-0

Structural Information

Molecular Formula
C6H4BrClOS
SMILES
C1=C(SC(=C1)Br)C(=O)CCl
InChI
InChI=1S/C6H4BrClOS/c7-6-2-1-5(10-6)4(9)3-8/h1-2H,3H2
InChIKey
LLKNSKSZYVBKOO-UHFFFAOYSA-N
Compound name
1-(5-bromothiophen-2-yl)-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

5
Patents

237.88548 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.892756 134.2
[M+Na]+ 260.874698 148.8
[M-H]- 236.878204 141.7
[M+NH4]+ 255.919303 159.1
[M+K]+ 276.848638 136.2
[M+H-H2O]+ 220.882740 136.4
[M+HCOO]- 282.883681 148.2
[M+CH3COO]- 296.899331 183.7
[M+Na-2H]- 258.860146 138.0
[M]+ 237.88493142 156.7
[M]- 237.88602858 156.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe