CID 3388388

882748-46-1

Structural Information

Molecular Formula
C15H13BrO2S
SMILES
C1=CC(=CC=C1C(=O)CCSC2=CC=C(C=C2)Br)O
InChI
InChI=1S/C15H13BrO2S/c16-12-3-7-14(8-4-12)19-10-9-15(18)11-1-5-13(17)6-2-11/h1-8,17H,9-10H2
InChIKey
XKRQCXFHCLCIBC-UHFFFAOYSA-N
Compound name
3-(4-bromophenyl)sulfanyl-1-(4-hydroxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

335.98196 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.98924 160.0
[M+Na]+ 358.97118 170.7
[M-H]- 334.97468 168.0
[M+NH4]+ 354.01578 177.5
[M+K]+ 374.94512 157.5
[M+H-H2O]+ 318.97922 159.6
[M+HCOO]- 380.98016 175.0
[M+CH3COO]- 394.99581 201.6
[M+Na-2H]- 356.95663 163.5
[M]+ 335.98141 180.7
[M]- 335.98251 180.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.