CID 54594470

1-bromo-3-(4-methylbenzenesulfonyl)propan-2-one

Structural Information

Molecular Formula
C10H11BrO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CC(=O)CBr
InChI
InChI=1S/C10H11BrO3S/c1-8-2-4-10(5-3-8)15(13,14)7-9(12)6-11/h2-5H,6-7H2,1H3
InChIKey
RPOCRPNTKMHXCC-UHFFFAOYSA-N
Compound name
1-bromo-3-(4-methylphenyl)sulfonylpropan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.96124 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.96852 141.7
[M+Na]+ 312.95046 144.0
[M+NH4]+ 307.99506 145.6
[M+K]+ 328.92440 144.0
[M-H]- 288.95396 140.9
[M+Na-2H]- 310.93591 144.7
[M]+ 289.96069 141.0
[M]- 289.96179 141.0
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.