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 145.7
[M+Na]+ 312.95046 157.8
[M-H]- 288.95396 152.4
[M+NH4]+ 307.99506 165.7
[M+K]+ 328.92440 146.0
[M+H-H2O]+ 272.95850 146.2
[M+HCOO]- 334.95944 161.3
[M+CH3COO]- 348.97509 193.7
[M+Na-2H]- 310.93591 151.1
[M]+ 289.96069 168.0
[M]- 289.96179 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.