CID 2757146

34896-80-5

Structural Information

Molecular Formula

C₇H₇BrO₂S

SMILES

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

InChI

InChI=1S/C7H7BrO2S/c1-11(9,10)7-4-2-3-6(8)5-7/h2-5H,1H3

InChIKey

WBOMXUMQOVQNKT-UHFFFAOYSA-N

Compound name

1-bromo-3-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 820
Patents: 233.93501 Da
Monoisotopic Mass: 2.1
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]+	234.94229	127.8
[M+Na]+	256.92423	131.4
[M+NH4]+	251.96883	133.1
[M+K]+	272.89817	130.9
[M-H]-	232.92773	128.0
[M+Na-2H]-	254.90968	132.2
[M]+	233.93446	127.7
[M]-	233.93556	127.7

Literature stripe

literature stripe

Patent stripe

patents stripe