CID 69998607

6-bromobenzo[b]thiophene 1,1-dioxide

Structural Information

Molecular Formula

C₈H₅BrO₂S

SMILES

C1=CC(=CC2=C1C=CS2(=O)=O)Br

InChI

InChI=1S/C8H5BrO2S/c9-7-2-1-6-3-4-12(10,11)8(6)5-7/h1-5H

InChIKey

RLNMVIHJGUEPEA-UHFFFAOYSA-N

Compound name

6-bromo-1-benzothiophene 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 243.91936 Da
Monoisotopic Mass: 1.6
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]+	244.92664	132.3
[M+Na]+	266.90858	148.5
[M-H]-	242.91208	141.2
[M+NH4]+	261.95318	159.4
[M+K]+	282.88252	137.1
[M+H-H2O]+	226.91662	135.1
[M+HCOO]-	288.91756	151.6
[M+CH3COO]-	302.93321	150.1
[M+Na-2H]-	264.89403	140.6
[M]+	243.91881	155.3
[M]-	243.91991	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe