CID 67218835

90561-19-6

Structural Information

Molecular Formula

C₉H₁₁BrO₂S

SMILES

CCS(=O)(=O)C1=CC=C(C=C1)CBr

InChI

InChI=1S/C9H11BrO2S/c1-2-13(11,12)9-5-3-8(7-10)4-6-9/h3-6H,2,7H2,1H3

InChIKey

PCDCAUSAEZLPSV-UHFFFAOYSA-N

Compound name

1-(bromomethyl)-4-ethylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 111
Patents: 261.9663 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]+	262.97358	136.6
[M+Na]+	284.95552	139.8
[M+NH4]+	280.00012	141.6
[M+K]+	300.92946	138.8
[M-H]-	260.95902	136.7
[M+Na-2H]-	282.94097	140.5
[M]+	261.96575	136.4
[M]-	261.96685	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe