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

0
Patents

237.88548 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.89276 133.2
[M+Na]+ 260.87470 148.6
[M-H]- 236.87820 141.0
[M+NH4]+ 255.91930 158.4
[M+K]+ 276.84864 136.0
[M+H-H2O]+ 220.88274 135.6
[M+HCOO]- 282.88368 147.2
[M+CH3COO]- 296.89933 184.8
[M+Na-2H]- 258.86015 136.5
[M]+ 237.88493 156.0
[M]- 237.88603 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

No patent data available for this compound.