CID 4176145

50366-53-5

Structural Information

Molecular Formula
C16H15BrO3S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)CCC(=O)C2=CC=C(C=C2)Br
InChI
InChI=1S/C16H15BrO3S/c1-12-2-8-15(9-3-12)21(19,20)11-10-16(18)13-4-6-14(17)7-5-13/h2-9H,10-11H2,1H3
InChIKey
BMMJIMFDTARFEJ-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-methylphenyl)sulfonylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.99252 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.99980 166.6
[M+Na]+ 388.98174 178.0
[M-H]- 364.98524 176.1
[M+NH4]+ 384.02634 183.5
[M+K]+ 404.95568 165.4
[M+H-H2O]+ 348.98978 166.1
[M+HCOO]- 410.99072 181.8
[M+CH3COO]- 425.00637 207.6
[M+Na-2H]- 386.96719 171.0
[M]+ 365.99197 189.0
[M]- 365.99307 189.0
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.