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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	336.989236	160.0
[M+Na]+	358.971178	170.7
[M-H]-	334.974684	168.0
[M+NH4]+	354.015783	177.5
[M+K]+	374.945118	157.5
[M+H-H2O]+	318.979220	159.6
[M+HCOO]-	380.980161	175.0
[M+CH3COO]-	394.995811	201.6
[M+Na-2H]-	356.956626	163.5
[M]+	335.98141142	180.7
[M]-	335.98250858	180.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.