CID 3708847

3-[(4-bromophenyl)sulfonyl]-1-(4-fluorophenyl)-1-propanone

Structural Information

Molecular Formula
C15H12BrFO3S
SMILES
C1=CC(=CC=C1C(=O)CCS(=O)(=O)C2=CC=C(C=C2)Br)F
InChI
InChI=1S/C15H12BrFO3S/c16-12-3-7-14(8-4-12)21(19,20)10-9-15(18)11-1-5-13(17)6-2-11/h1-8H,9-10H2
InChIKey
JJUIZOFYVHELNM-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfonyl-1-(4-fluorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.96747 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.97475 166.1
[M+Na]+ 392.95669 177.9
[M-H]- 368.96019 174.4
[M+NH4]+ 388.00129 182.8
[M+K]+ 408.93063 165.0
[M+H-H2O]+ 352.96473 164.8
[M+HCOO]- 414.96567 180.6
[M+CH3COO]- 428.98132 207.3
[M+Na-2H]- 390.94214 170.3
[M]+ 369.96692 187.1
[M]- 369.96802 187.1
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.