CID 56594108

6-bromobenzothiophen-3(2h)-one 1,1-dioxide

Structural Information

Molecular Formula

C₈H₅BrO₃S

SMILES

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

InChI

InChI=1S/C8H5BrO3S/c9-5-1-2-6-7(10)4-13(11,12)8(6)3-5/h1-3H,4H2

InChIKey

QTXHBBJTEIPETO-UHFFFAOYSA-N

Compound name

6-bromo-1,1-dioxo-1-benzothiophen-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 259.91428 Da
Monoisotopic Mass: 1.4
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]+	260.92156	137.3
[M+Na]+	282.90350	140.2
[M+NH4]+	277.94810	143.7
[M+K]+	298.87744	139.1
[M-H]-	258.90700	137.2
[M+Na-2H]-	280.88895	140.6
[M]+	259.91373	136.9
[M]-	259.91483	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe