CID 3682582

477334-45-5

Structural Information

Molecular Formula
C15H11BrCl2O3S
SMILES
C1=CC(=CC=C1S(=O)(=O)CCC(=O)C2=CC(=C(C=C2)Cl)Cl)Br
InChI
InChI=1S/C15H11BrCl2O3S/c16-11-2-4-12(5-3-11)22(20,21)8-7-15(19)10-1-6-13(17)14(18)9-10/h1-6,9H,7-8H2
InChIKey
LUDMXUQSHXSYHC-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfonyl-1-(3,4-dichlorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.89893 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.90621 169.7
[M+Na]+ 442.88815 183.6
[M-H]- 418.89165 179.4
[M+NH4]+ 437.93275 186.3
[M+K]+ 458.86209 168.6
[M+H-H2O]+ 402.89619 171.1
[M+HCOO]- 464.89713 176.3
[M+CH3COO]- 478.91278 213.2
[M+Na-2H]- 440.87360 173.4
[M]+ 419.89838 195.0
[M]- 419.89948 195.0
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.