CID 4312530

96-67-3

Structural Information

Molecular Formula

C₆H₆N₂O₆S

SMILES

C1=C(C=C(C(=C1N)O)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C6H6N2O6S/c7-4-1-3(8(10)11)2-5(6(4)9)15(12,13)14/h1-2,9H,7H2,(H,12,13,14)

InChIKey

DQIVFTJHYKDOMZ-UHFFFAOYSA-N

Compound name

3-amino-2-hydroxy-5-nitrobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 682
Patents: 233.99466 Da
Monoisotopic Mass: 0.0
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]+	235.00194	140.9
[M+Na]+	256.98388	150.4
[M+NH4]+	252.02848	146.1
[M+K]+	272.95782	149.8
[M-H]-	232.98738	140.8
[M+Na-2H]-	254.96933	143.8
[M]+	233.99411	142.2
[M]-	233.99521	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe