CID 3265240

91-29-2

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₅S

SMILES

C1=CC(=CC=C1N)NC2=C(C=C(C=C2)[N+](=O)[O-])S(=O)(=O)O

InChI

InChI=1S/C12H11N3O5S/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(16)17)7-12(11)21(18,19)20/h1-7,14H,13H2,(H,18,19,20)

InChIKey

GSITZZUEHIPPMH-UHFFFAOYSA-N

Compound name

2-(4-aminoanilino)-5-nitrobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 297
Patents: 309.04193 Da
Monoisotopic Mass: 1.9
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]+	310.04921	160.7
[M+Na]+	332.03115	171.6
[M+NH4]+	327.07575	166.5
[M+K]+	348.00509	168.7
[M-H]-	308.03465	164.6
[M+Na-2H]-	330.01660	167.3
[M]+	309.04138	163.4
[M]-	309.04248	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe