CID 2761074

254887-18-8

Structural Information

Molecular Formula

C₈H₈Br₂O₂S

SMILES

CS(=O)(=O)C1=C(C=CC(=C1)Br)CBr

InChI

InChI=1S/C8H8Br2O2S/c1-13(11,12)8-4-7(10)3-2-6(8)5-9/h2-4H,5H2,1H3

InChIKey

PJFOHHNHJUOESV-UHFFFAOYSA-N

Compound name

4-bromo-1-(bromomethyl)-2-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 325.86118 Da
Monoisotopic Mass: 2.4
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]+	326.86846	135.3
[M+Na]+	348.85040	130.7
[M+NH4]+	343.89500	137.5
[M+K]+	364.82434	137.1
[M-H]-	324.85390	135.8
[M+Na-2H]-	346.83585	137.7
[M]+	325.86063	134.0
[M]-	325.86173	134.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe