CID 10799399

163449-72-7

Structural Information

Molecular Formula

SMILES

C1C(=O)C2=C(S1)C=CC(=C2)Br

InChI

InChI=1S/C8H5BrOS/c9-5-1-2-8-6(3-5)7(10)4-11-8/h1-3H,4H2

InChIKey

JDNHIUBOBYGRDS-UHFFFAOYSA-N

Compound name

5-bromo-1-benzothiophen-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 227.92445 Da
Monoisotopic Mass: 2.7
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]+	228.931726	133.4
[M+Na]+	250.913668	147.9
[M-H]-	226.917174	141.7
[M+NH4]+	245.958273	159.2
[M+K]+	266.887608	136.6
[M+H-H2O]+	210.921710	135.6
[M+HCOO]-	272.922651	151.0
[M+CH3COO]-	286.938301	150.3
[M+Na-2H]-	248.899116	139.2
[M]+	227.92390142	153.9
[M]-	227.92499858	153.9

Literature stripe

literature stripe

Patent stripe

patents stripe