CID 82047

7545-50-8

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄S

SMILES

C1=CC(=C(C=C1S(=O)(=O)C2=CC(=C(C=C2)O)N)N)O

InChI

InChI=1S/C12H12N2O4S/c13-9-5-7(1-3-11(9)15)19(17,18)8-2-4-12(16)10(14)6-8/h1-6,15-16H,13-14H2

InChIKey

KECOIASOKMSRFT-UHFFFAOYSA-N

Compound name

2-amino-4-(3-amino-4-hydroxyphenyl)sulfonylphenol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 10
References: 4333
Patents: 280.0518 Da
Monoisotopic Mass: 0.6
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]+	281.059076	159.2
[M+Na]+	303.041018	167.8
[M-H]-	279.044524	163.2
[M+NH4]+	298.085623	173.2
[M+K]+	319.014958	162.4
[M+H-H2O]+	263.049060	152.5
[M+HCOO]-	325.050001	176.1
[M+CH3COO]-	339.065651	196.4
[M+Na-2H]-	301.026466	161.8
[M]+	280.05125142	157.9
[M]-	280.05234858	157.9

Literature stripe

literature stripe

Patent stripe

patents stripe