CID 69735

712-24-3

Structural Information

Molecular Formula

C₆H₆N₂O₅S

SMILES

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

InChI

InChI=1S/C6H6N2O5S/c7-4-1-2-6(14(11,12)13)5(3-4)8(9)10/h1-3H,7H2,(H,11,12,13)

InChIKey

ZNMGCJDUZADKPW-UHFFFAOYSA-N

Compound name

4-amino-2-nitrobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 138
Patents: 217.99974 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]+	219.00702	137.8
[M+Na]+	240.98896	148.0
[M+NH4]+	236.03356	143.9
[M+K]+	256.96290	146.2
[M-H]-	216.99246	138.7
[M+Na-2H]-	238.97441	141.9
[M]+	217.99919	139.5
[M]-	218.00029	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe