CID 11741

599-61-1

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S

SMILES

C1=CC(=CC(=C1)S(=O)(=O)C2=CC=CC(=C2)N)N

InChI

InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2

InChIKey

LJGHYPLBDBRCRZ-UHFFFAOYSA-N

Compound name

3-(3-aminophenyl)sulfonylaniline

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 19
References: 53914
Patents: 248.06195 Da
Monoisotopic Mass: 1.0
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]+	249.06923	152.5
[M+Na]+	271.05117	161.1
[M-H]-	247.05467	158.9
[M+NH4]+	266.09577	169.2
[M+K]+	287.02511	155.9
[M+H-H2O]+	231.05921	145.5
[M+HCOO]-	293.06015	172.3
[M+CH3COO]-	307.07580	193.7
[M+Na-2H]-	269.03662	156.9
[M]+	248.06140	151.4
[M]-	248.06250	151.4

Literature stripe

literature stripe

Patent stripe

patents stripe