CID 4071898

83834-12-2

Structural Information

Molecular Formula

C₁₂H₆Br₂O₂S

SMILES

C1=CC2=C(C=C1Br)S(=O)(=O)C3=C2C=CC(=C3)Br

InChI

InChI=1S/C12H6Br2O2S/c13-7-1-3-9-10-4-2-8(14)6-12(10)17(15,16)11(9)5-7/h1-6H

InChIKey

LUDZJVZEBHTEBB-UHFFFAOYSA-N

Compound name

3,7-dibromodibenzothiophene 5,5-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 107
Patents: 371.84552 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]+	372.85280	143.1
[M+Na]+	394.83474	158.2
[M-H]-	370.83824	152.8
[M+NH4]+	389.87934	165.9
[M+K]+	410.80868	143.0
[M+H-H2O]+	354.84278	153.8
[M+HCOO]-	416.84372	156.5
[M+CH3COO]-	430.85937	159.0
[M+Na-2H]-	392.82019	151.2
[M]+	371.84497	181.6
[M]-	371.84607	181.6

Literature stripe

literature stripe

Patent stripe

patents stripe