CID 130706228

1-(2-bromo-5-chlorothiophen-3-yl)ethan-1-one

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
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

No literature data available for this compound.

Patent stripe

patents stripe