CID 58656521

651780-42-6

Structural Information

Molecular Formula

C₈H₁₀BrNO₂S

SMILES

CS(=O)(=O)CC1=C(C=C(C=C1)Br)N

InChI

InChI=1S/C8H10BrNO2S/c1-13(11,12)5-6-2-3-7(9)4-8(6)10/h2-4H,5,10H2,1H3

InChIKey

FRMZRIOIQLDWAU-UHFFFAOYSA-N

Compound name

5-bromo-2-(methylsulfonylmethyl)aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 262.96155 Da
Monoisotopic Mass: 1.1
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]+	263.96883	139.0
[M+Na]+	285.95077	151.9
[M-H]-	261.95427	145.6
[M+NH4]+	280.99537	159.8
[M+K]+	301.92471	139.3
[M+H-H2O]+	245.95881	139.1
[M+HCOO]-	307.95975	155.9
[M+CH3COO]-	321.97540	191.3
[M+Na-2H]-	283.93622	144.9
[M]+	262.96100	159.0
[M]-	262.96210	159.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe