CID 4060897

882748-87-0

Structural Information

Molecular Formula
C15H12BrClOS
SMILES
C1=CC(=CC=C1C(=O)CCSC2=CC=C(C=C2)Cl)Br
InChI
InChI=1S/C15H12BrClOS/c16-12-3-1-11(2-4-12)15(18)9-10-19-14-7-5-13(17)6-8-14/h1-8H,9-10H2
InChIKey
JBBYSQNRIXHKKH-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-(4-chlorophenyl)sulfanylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.9481 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.95538 160.9
[M+Na]+ 376.93732 173.3
[M-H]- 352.94082 170.4
[M+NH4]+ 371.98192 179.5
[M+K]+ 392.91126 158.8
[M+H-H2O]+ 336.94536 161.4
[M+HCOO]- 398.94630 172.9
[M+CH3COO]- 412.96195 205.5
[M+Na-2H]- 374.92277 164.6
[M]+ 353.94755 184.1
[M]- 353.94865 184.1
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.