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: 912
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]+	234.942286	130.3
[M+Na]+	256.924228	144.0
[M-H]-	232.927734	137.7
[M+NH4]+	251.968833	152.8
[M+K]+	272.898168	132.6
[M+H-H2O]+	216.932270	131.6
[M+HCOO]-	278.933211	147.6
[M+CH3COO]-	292.948861	183.5
[M+Na-2H]-	254.909676	138.1
[M]+	233.93446142	151.6
[M]-	233.93555858	151.6

Literature stripe

literature stripe

Patent stripe

patents stripe