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]+ 290.968516 145.7
[M+Na]+ 312.950458 157.8
[M-H]- 288.953964 152.4
[M+NH4]+ 307.995063 165.7
[M+K]+ 328.924398 146.0
[M+H-H2O]+ 272.958500 146.2
[M+HCOO]- 334.959441 161.3
[M+CH3COO]- 348.975091 193.7
[M+Na-2H]- 310.935906 151.1
[M]+ 289.96069142 168.0
[M]- 289.96178858 168.0
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.