CID 603881

88116-02-3

Structural Information

Molecular Formula

C₁₄H₁₃BrO₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)CC2=CC=CC=C2CBr

InChI

InChI=1S/C14H13BrO2S/c15-10-12-6-4-5-7-13(12)11-18(16,17)14-8-2-1-3-9-14/h1-9H,10-11H2

InChIKey

SYNKYJKCQBVGSL-UHFFFAOYSA-N

Compound name

1-(benzenesulfonylmethyl)-2-(bromomethyl)benzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 202
Patents: 323.98196 Da
Monoisotopic Mass: 2.6
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]+	324.98924	150.3
[M+Na]+	346.97118	155.2
[M+NH4]+	342.01578	155.6
[M+K]+	362.94512	152.8
[M-H]-	322.97468	152.7
[M+Na-2H]-	344.95663	156.9
[M]+	323.98141	151.1
[M]-	323.98251	151.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe