CID 117686

25963-47-7

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

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

InChI

InChI=1S/C12H11NO3S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,14H,13H2

InChIKey

PSHPCZGANRRQDN-UHFFFAOYSA-N

Compound name

4-(4-aminophenyl)sulfonylphenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 249
Patents: 249.04596 Da
Monoisotopic Mass: 1.6
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]+	250.05324	152.1
[M+Na]+	272.03518	160.9
[M-H]-	248.03868	157.7
[M+NH4]+	267.07978	168.5
[M+K]+	288.00912	155.9
[M+H-H2O]+	232.04322	145.5
[M+HCOO]-	294.04416	170.2
[M+CH3COO]-	308.05981	188.9
[M+Na-2H]-	270.02063	156.7
[M]+	249.04541	152.2
[M]-	249.04651	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe