CID 69227

2-nitroaniline-4-sulfonic acid

Structural Information

Molecular Formula

C₆H₆N₂O₅S

SMILES

C1=CC(=C(C=C1S(=O)(=O)O)[N+](=O)[O-])N

InChI

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

InChIKey

VZLLZDZTQPBHAZ-UHFFFAOYSA-N

Compound name

4-amino-3-nitrobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 681
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	137.3
[M+Na]+	240.98896	145.1
[M-H]-	216.99246	139.9
[M+NH4]+	236.03356	153.9
[M+K]+	256.96290	138.1
[M+H-H2O]+	200.99700	136.2
[M+HCOO]-	262.99794	156.7
[M+CH3COO]-	277.01359	175.6
[M+Na-2H]-	238.97441	144.3
[M]+	217.99919	135.7
[M]-	218.00029	135.7

Literature stripe

literature stripe

Patent stripe

patents stripe