CID 735823

2-bromo-4'-(methylsulfonyl)acetophenone

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

600
Patents

275.9456 Da
Monoisotopic Mass

1.6
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

literature stripe

Patent stripe

patents stripe