CID 6539166

62673-68-1

Structural Information

Molecular Formula
C6H4BrClOS
SMILES
C1=C(SC=C1Br)C(=O)CCl
InChI
InChI=1S/C6H4BrClOS/c7-4-1-6(10-3-4)5(9)2-8/h1,3H,2H2
InChIKey
OPHPHNFENFXVBJ-UHFFFAOYSA-N
Compound name
1-(4-bromothiophen-2-yl)-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
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

literature stripe

Patent stripe

patents stripe