PubChemLite - 1-naphthalenesulfonic acid, 3-hydroxy-4-(2-(2-hydroxy-1-naphthalenyl)diazenyl)-7-nitro- (C20H13N3O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC(=C2N=NC3=C4C=CC(=CC4=C(C=C3O)S(=O)(=O)O)[N+](=O)[O-])O

InChI

InChI=1S/C20H13N3O7S/c24-16-8-5-11-3-1-2-4-13(11)19(16)21-22-20-14-7-6-12(23(26)27)9-15(14)18(10-17(20)25)31(28,29)30/h1-10,24-25H,(H,28,29,30)

InChIKey

SXYCCJAPZKHOLS-UHFFFAOYSA-N

Compound name

3-hydroxy-4-[(2-hydroxynaphthalen-1-yl)diazenyl]-7-nitronaphthalene-1-sulfonic 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]+	440.05470	191.7
[M+Na]+	462.03664	198.4
[M-H]-	438.04014	199.3
[M+NH4]+	457.08124	200.4
[M+K]+	478.01058	190.0
[M+H-H2O]+	422.04468	186.8
[M+HCOO]-	484.04562	210.0
[M+CH3COO]-	498.06127	223.6
[M+Na-2H]-	460.02209	203.5
[M]+	439.04687	195.2
[M]-	439.04797	195.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

440.05470

191.7

[M+Na]+

462.03664

198.4

[M-H]-

438.04014

199.3

[M+NH4]+

457.08124

200.4

[M+K]+

478.01058

190.0

[M+H-H2O]+

422.04468

186.8

[M+HCOO]-

484.04562

210.0

[M+CH3COO]-

498.06127

223.6

[M+Na-2H]-

460.02209

203.5

[M]+

439.04687

195.2

[M]-

439.04797

195.2

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

1-naphthalenesulfonic acid, 3-hydroxy-4-(2-(2-hydroxy-1-naphthalenyl)diazenyl)-7-nitro-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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