PubChemLite - Disodium 6-amino-5-[(4-amino-2-sulphonatophenyl)azo]-4-hydroxynaphthalene-2-sulphonate (C16H14N4O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C2=C(C=C(C=C21)S(=O)(=O)O)O)N=NC3=C(C=C(C=C3)N)S(=O)(=O)O)N

InChI

InChI=1S/C16H14N4O7S2/c17-9-2-4-12(14(6-9)29(25,26)27)19-20-16-11(18)3-1-8-5-10(28(22,23)24)7-13(21)15(8)16/h1-7,21H,17-18H2,(H,22,23,24)(H,25,26,27)

InChIKey

VCLBPBRTEMUQBU-UHFFFAOYSA-N

Compound name

6-amino-5-[(4-amino-2-sulfophenyl)diazenyl]-4-hydroxynaphthalene-2-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]+	439.03768	192.2
[M+Na]+	461.01962	199.0
[M-H]-	437.02312	196.6
[M+NH4]+	456.06422	200.0
[M+K]+	476.99356	193.5
[M+H-H2O]+	421.02766	184.1
[M+HCOO]-	483.02860	204.2
[M+CH3COO]-	497.04425	231.7
[M+Na-2H]-	459.00507	200.0
[M]+	438.02985	194.3
[M]-	438.03095	194.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.03768

192.2

[M+Na]+

461.01962

199.0

[M-H]-

437.02312

196.6

[M+NH4]+

456.06422

200.0

[M+K]+

476.99356

193.5

[M+H-H2O]+

421.02766

184.1

[M+HCOO]-

483.02860

204.2

[M+CH3COO]-

497.04425

231.7

[M+Na-2H]-

459.00507

200.0

[M]+

438.02985

194.3

[M]-

438.03095

194.3

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

Disodium 6-amino-5-[(4-amino-2-sulphonatophenyl)azo]-4-hydroxynaphthalene-2-sulphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe