PubChemLite - Sodium 2,4-diamino-5-(2-hydroxy-5-nitrophenylazo)benzenesulphonate (C12H11N5O6S)

Structural Information

Molecular Formula

C₁₂H₁₁N₅O₆S

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])N=NC2=CC(=C(C=C2N)N)S(=O)(=O)O)O

InChI

InChI=1S/C12H11N5O6S/c13-7-4-8(14)12(24(21,22)23)5-9(7)15-16-10-3-6(17(19)20)1-2-11(10)18/h1-5,18H,13-14H2,(H,21,22,23)

InChIKey

PNSZUHGNMLTLEA-UHFFFAOYSA-N

Compound name

2,4-diamino-5-[(2-hydroxy-5-nitrophenyl)diazenyl]benzenesulfonic acid

Related CIDs

2D Structure

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]+	354.05028	168.7
[M+Na]+	376.03222	174.4
[M-H]-	352.03572	174.9
[M+NH4]+	371.07682	178.8
[M+K]+	392.00616	166.6
[M+H-H2O]+	336.04026	164.1
[M+HCOO]-	398.04120	190.9
[M+CH3COO]-	412.05685	212.1
[M+Na-2H]-	374.01767	176.0
[M]+	353.04245	166.6
[M]-	353.04355	166.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.05028

168.7

[M+Na]+

376.03222

174.4

[M-H]-

352.03572

174.9

[M+NH4]+

371.07682

178.8

[M+K]+

392.00616

166.6

[M+H-H2O]+

336.04026

164.1

[M+HCOO]-

398.04120

190.9

[M+CH3COO]-

412.05685

212.1

[M+Na-2H]-

374.01767

176.0

[M]+

353.04245

166.6

[M]-

353.04355

166.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Sodium 2,4-diamino-5-(2-hydroxy-5-nitrophenylazo)benzenesulphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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