CID 80146061

2-bromo-1-(3-methanesulfonylphenyl)ethan-1-one

Structural Information

Molecular Formula
C9H9BrO3S
SMILES
CS(=O)(=O)C1=CC=CC(=C1)C(=O)CBr
InChI
InChI=1S/C9H9BrO3S/c1-14(12,13)8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3
InChIKey
FASDZVWZMAQOAW-UHFFFAOYSA-N
Compound name
2-bromo-1-(3-methylsulfonylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

275.9456 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.952876 141.2
[M+Na]+ 298.934818 153.7
[M-H]- 274.938324 148.1
[M+NH4]+ 293.979423 161.7
[M+K]+ 314.908758 142.1
[M+H-H2O]+ 258.942860 141.8
[M+HCOO]- 320.943801 157.1
[M+CH3COO]- 334.959451 190.9
[M+Na-2H]- 296.920266 147.0
[M]+ 275.94505142 163.2
[M]- 275.94614858 163.2
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.