CID 102538433

1-bromo-3-difluoromethanesulfonylbenzene

Structural Information

Molecular Formula

C₇H₅BrF₂O₂S

SMILES

C1=CC(=CC(=C1)Br)S(=O)(=O)C(F)F

InChI

InChI=1S/C7H5BrF2O2S/c8-5-2-1-3-6(4-5)13(11,12)7(9)10/h1-4,7H

InChIKey

HWTDHEQHXJJBDT-UHFFFAOYSA-N

Compound name

1-bromo-3-(difluoromethylsulfonyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 269.91617 Da
Monoisotopic Mass: 3.0
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]+	270.92345	140.1
[M+Na]+	292.90539	141.6
[M+NH4]+	287.94999	143.5
[M+K]+	308.87933	141.4
[M-H]-	268.90889	137.2
[M+Na-2H]-	290.89084	142.3
[M]+	269.91562	138.6
[M]-	269.91672	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe