CID 86912

17025-47-7

Structural Information

Molecular Formula

C₇H₅Br₃O₂S

SMILES

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

InChI

InChI=1S/C7H5Br3O2S/c8-7(9,10)13(11,12)6-4-2-1-3-5-6/h1-5H

InChIKey

DWWMSEANWMWMCB-UHFFFAOYSA-N

Compound name

tribromomethylsulfonylbenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 6741
Patents: 389.75604 Da
Monoisotopic Mass: 3.9
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]+	390.76332	137.0
[M+Na]+	412.74526	146.2
[M-H]-	388.74876	143.1
[M+NH4]+	407.78986	151.9
[M+K]+	428.71920	130.4
[M+H-H2O]+	372.75330	152.8
[M+HCOO]-	434.75424	144.2
[M+CH3COO]-	448.76989	219.3
[M+Na-2H]-	410.73071	144.0
[M]+	389.75549	178.8
[M]-	389.75659	178.8

Literature stripe

literature stripe

Patent stripe

patents stripe