CID 1988398

2-bromo-1-(5-bromothiophen-2-yl)ethan-1-one

Structural Information

Molecular Formula
C6H4Br2OS
SMILES
C1=C(SC(=C1)Br)C(=O)CBr
InChI
InChI=1S/C6H4Br2OS/c7-3-4(9)5-1-2-6(8)10-5/h1-2H,3H2
InChIKey
OZBXRAVUJGCRFN-UHFFFAOYSA-N
Compound name
2-bromo-1-(5-bromothiophen-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

149
Patents

281.83496 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.842236 129.5
[M+Na]+ 304.824178 142.6
[M-H]- 280.827684 137.3
[M+NH4]+ 299.868783 151.6
[M+K]+ 320.798118 127.1
[M+H-H2O]+ 264.832220 138.5
[M+HCOO]- 326.833161 143.4
[M+CH3COO]- 340.848811 198.5
[M+Na-2H]- 302.809626 134.6
[M]+ 281.83441142 165.3
[M]- 281.83550858 165.3
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