CID 23261743

19492-87-6

Structural Information

Molecular Formula

C₈H₅BrO₂S

SMILES

C1=CC2=C(C=CS2(=O)=O)C=C1Br

InChI

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

InChIKey

SHMDLUBMDUJLOG-UHFFFAOYSA-N

Compound name

5-bromo-1-benzothiophene 1,1-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 86
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	133.2
[M+Na]+	266.90858	137.1
[M+NH4]+	261.95318	140.5
[M+K]+	282.88252	135.3
[M-H]-	242.91208	134.0
[M+Na-2H]-	264.89403	138.0
[M]+	243.91881	133.4
[M]-	243.91991	133.4

Literature stripe

literature stripe

Patent stripe

patents stripe