CID 53216987

2-bromo-4-(methylsulfonyl)toluene

Structural Information

Molecular Formula

C₈H₉BrO₂S

SMILES

CC1=C(C=C(C=C1)S(=O)(=O)C)Br

InChI

InChI=1S/C8H9BrO2S/c1-6-3-4-7(5-8(6)9)12(2,10)11/h3-5H,1-2H3

InChIKey

AIRSBUZFXFIKHJ-UHFFFAOYSA-N

Compound name

2-bromo-1-methyl-4-methylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 247.95065 Da
Monoisotopic Mass: 2.2
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]+	248.95793	133.8
[M+Na]+	270.93987	147.8
[M-H]-	246.94337	141.3
[M+NH4]+	265.98447	156.1
[M+K]+	286.91381	136.2
[M+H-H2O]+	230.94791	135.0
[M+HCOO]-	292.94885	150.7
[M+CH3COO]-	306.96450	187.4
[M+Na-2H]-	268.92532	140.5
[M]+	247.95010	155.8
[M]-	247.95120	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe