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]+ 276.95288 141.2
[M+Na]+ 298.93482 153.7
[M-H]- 274.93832 148.1
[M+NH4]+ 293.97942 161.7
[M+K]+ 314.90876 142.1
[M+H-H2O]+ 258.94286 141.8
[M+HCOO]- 320.94380 157.1
[M+CH3COO]- 334.95945 190.9
[M+Na-2H]- 296.92027 147.0
[M]+ 275.94505 163.2
[M]- 275.94615 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.