CID 70252595

Schembl8003877

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₄S

SMILES

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

InChI

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

InChIKey

GIOAQUARYDEKCG-UHFFFAOYSA-N

Compound name

3-amino-6-(4-aminophenyl)sulfonylbenzene-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 280.0518 Da
Monoisotopic Mass: 1.2
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

No literature data available for this compound.

Patent stripe

patents stripe