CID 23106841

Schembl564590

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₃S

SMILES

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

InChI

InChI=1S/C12H12N2O3S/c13-8-1-3-9(4-2-8)18(16,17)10-5-6-11(14)12(15)7-10/h1-7,15H,13-14H2

InChIKey

JIXHKLVDRQDFPA-UHFFFAOYSA-N

Compound name

2-amino-5-(4-aminophenyl)sulfonylphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 264.05685 Da
Monoisotopic Mass: 0.4
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]+	265.064126	155.9
[M+Na]+	287.046068	164.6
[M-H]-	263.049574	161.2
[M+NH4]+	282.090673	171.3
[M+K]+	303.020008	159.2
[M+H-H2O]+	247.054110	149.1
[M+HCOO]-	309.055051	174.3
[M+CH3COO]-	323.070701	194.9
[M+Na-2H]-	285.031516	159.4
[M]+	264.05630142	154.7
[M]-	264.05739858	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe