CID 46911882

123418-66-6

Structural Information

Molecular Formula
C6H4BrClOS
SMILES
CC(=O)C1=CC(=C(S1)Br)Cl
InChI
InChI=1S/C6H4BrClOS/c1-3(9)5-2-4(8)6(7)10-5/h2H,1H3
InChIKey
FSZXWJHCTQQQGZ-UHFFFAOYSA-N
Compound name
1-(5-bromo-4-chlorothiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
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 133.2
[M+Na]+ 260.874698 148.6
[M-H]- 236.878204 141.0
[M+NH4]+ 255.919303 158.4
[M+K]+ 276.848638 136.0
[M+H-H2O]+ 220.882740 135.6
[M+HCOO]- 282.883681 147.2
[M+CH3COO]- 296.899331 184.8
[M+Na-2H]- 258.860146 136.5
[M]+ 237.88493142 156.0
[M]- 237.88602858 156.0
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