CID 246562

6626-22-8

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₂S

SMILES

C1=CC(=CC=C1N)S(=O)(=O)C2=CC=C(C=C2)Br

InChI

InChI=1S/C12H10BrNO2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,14H2

InChIKey

NQFSNUDQTQPXEH-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)sulfonylaniline

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 56
Patents: 310.96155 Da
Monoisotopic Mass: 2.9
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]+	311.96883	151.6
[M+Na]+	333.95077	163.9
[M-H]-	309.95427	160.9
[M+NH4]+	328.99537	170.1
[M+K]+	349.92471	150.7
[M+H-H2O]+	293.95881	151.0
[M+HCOO]-	355.95975	168.8
[M+CH3COO]-	369.97540	198.6
[M+Na-2H]-	331.93622	158.1
[M]+	310.96100	170.8
[M]-	310.96210	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe