CID 5151036

1-(4-bromophenyl)-3-[(4-bromophenyl)sulfanyl]-1-propanone

Structural Information

Molecular Formula

C₁₅H₁₂Br₂OS

SMILES

C1=CC(=CC=C1C(=O)CCSC2=CC=C(C=C2)Br)Br

InChI

InChI=1S/C15H12Br2OS/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

WZGDFDKLLHCAOO-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-3-(4-bromophenyl)sulfanylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 397.89755 Da
Monoisotopic Mass: 5.1
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]+	398.904826	151.6
[M+Na]+	420.886768	162.2
[M-H]-	396.890274	160.9
[M+NH4]+	415.931373	168.4
[M+K]+	436.860708	145.8
[M+H-H2O]+	380.894810	159.9
[M+HCOO]-	442.895751	163.8
[M+CH3COO]-	456.911401	216.1
[M+Na-2H]-	418.872216	156.5
[M]+	397.89700142	187.8
[M]-	397.89809858	187.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.