CID 3287169

477334-52-4

Structural Information

Molecular Formula
C15H12BrClO3S
SMILES
C1=CC(=CC=C1C(=O)CCS(=O)(=O)C2=CC=C(C=C2)Cl)Br
InChI
InChI=1S/C15H12BrClO3S/c16-12-3-1-11(2-4-12)15(18)9-10-21(19,20)14-7-5-13(17)6-8-14/h1-8H,9-10H2
InChIKey
NBUNXDNXWPMTSS-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-chlorophenyl)sulfonylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.9379 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.94518 166.7
[M+Na]+ 408.92712 179.5
[M-H]- 384.93062 176.5
[M+NH4]+ 403.97172 183.9
[M+K]+ 424.90106 165.4
[M+H-H2O]+ 368.93516 167.3
[M+HCOO]- 430.93610 178.0
[M+CH3COO]- 444.95175 208.2
[M+Na-2H]- 406.91257 171.4
[M]+ 385.93735 190.8
[M]- 385.93845 190.8
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.