CID 5235131

882748-43-8

Structural Information

Molecular Formula
C15H11BrCl2OS
SMILES
C1=CC(=CC=C1SCCC(=O)C2=CC(=C(C=C2)Cl)Cl)Br
InChI
InChI=1S/C15H11BrCl2OS/c16-11-2-4-12(5-3-11)20-8-7-15(19)10-1-6-13(17)14(18)9-10/h1-6,9H,7-8H2
InChIKey
ZJUIVMHKLXJIHX-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfanyl-1-(3,4-dichlorophenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.9091 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.91638 164.1
[M+Na]+ 410.89832 177.8
[M-H]- 386.90182 173.3
[M+NH4]+ 405.94292 182.1
[M+K]+ 426.87226 162.2
[M+H-H2O]+ 370.90636 165.4
[M+HCOO]- 432.90730 171.4
[M+CH3COO]- 446.92295 210.5
[M+Na-2H]- 408.88377 166.8
[M]+ 387.90855 188.4
[M]- 387.90965 188.4
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.