CID 3744428

71504-03-5

Structural Information

Molecular Formula

C₁₁H₁₁BrOS₂

SMILES

CSC(=CC(=O)C1=CC(=CC=C1)Br)SC

InChI

InChI=1S/C11H11BrOS2/c1-14-11(15-2)7-10(13)8-4-3-5-9(12)6-8/h3-7H,1-2H3

InChIKey

HGBLSWGFGWUCAD-UHFFFAOYSA-N

Compound name

1-(3-bromophenyl)-3,3-bis(methylsulfanyl)prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 301.94348 Da
Monoisotopic Mass: 3.8
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]+	302.95076	141.7
[M+Na]+	324.93270	153.2
[M-H]-	300.93620	148.0
[M+NH4]+	319.97730	161.6
[M+K]+	340.90664	139.5
[M+H-H2O]+	284.94074	142.1
[M+HCOO]-	346.94168	151.7
[M+CH3COO]-	360.95733	197.7
[M+Na-2H]-	322.91815	143.8
[M]+	301.94293	162.8
[M]-	301.94403	162.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe