CID 107967356

1702936-32-0

Structural Information

Molecular Formula
C6H4BrClOS
SMILES
C1=C(SC=C1C(=O)CCl)Br
InChI
InChI=1S/C6H4BrClOS/c7-6-1-4(3-10-6)5(9)2-8/h1,3H,2H2
InChIKey
UITAYOWAXVMKJG-UHFFFAOYSA-N
Compound name
1-(5-bromothiophen-3-yl)-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.88548 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.89276 134.2
[M+Na]+ 260.87470 148.8
[M-H]- 236.87820 141.7
[M+NH4]+ 255.91930 159.1
[M+K]+ 276.84864 136.2
[M+H-H2O]+ 220.88274 136.4
[M+HCOO]- 282.88368 148.2
[M+CH3COO]- 296.89933 183.7
[M+Na-2H]- 258.86015 138.0
[M]+ 237.88493 156.7
[M]- 237.88603 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.