CID 80774

59312-73-1

Structural Information

Molecular Formula

C₇H₈N₂O₆S

SMILES

COC1=CC(=C(C=C1N)S(=O)(=O)O)[N+](=O)[O-]

InChI

InChI=1S/C7H8N2O6S/c1-15-6-3-5(9(10)11)7(2-4(6)8)16(12,13)14/h2-3H,8H2,1H3,(H,12,13,14)

InChIKey

QQSSZTDQUIRFNT-UHFFFAOYSA-N

Compound name

5-amino-4-methoxy-2-nitrobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 172
Patents: 248.0103 Da
Monoisotopic Mass: -0.2
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]+	249.01758	145.5
[M+Na]+	270.99952	155.3
[M+NH4]+	266.04412	150.9
[M+K]+	286.97346	154.1
[M-H]-	247.00302	145.9
[M+Na-2H]-	268.98497	148.8
[M]+	248.00975	147.0
[M]-	248.01085	147.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe