PubChemLite - Dtxsid001361546 (C16H14N4O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N)S(=O)(=O)O)N=NC2=C(C(=CC3=CC(=CC(=C32)O)S(=O)(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C16H14N4O10S3/c17-8-1-2-10(12(5-8)32(25,26)27)19-20-16-14-7(4-13(15(16)18)33(28,29)30)3-9(6-11(14)21)31(22,23)24/h1-6,21H,17-18H2,(H,22,23,24)(H,25,26,27)(H,28,29,30)

InChIKey

NFPIWIMDTRUQDE-UHFFFAOYSA-N

Compound name

3-amino-4-[(4-amino-2-sulfophenyl)diazenyl]-5-hydroxynaphthalene-2,7-disulfonic 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]+	518.99448	206.9
[M+Na]+	540.97642	210.5
[M-H]-	516.97992	207.3
[M+NH4]+	536.02102	209.2
[M+K]+	556.95036	204.3
[M+H-H2O]+	500.98446	198.7
[M+HCOO]-	562.98540	210.4
[M+CH3COO]-	577.00105	242.0
[M+Na-2H]-	538.96187	218.5
[M]+	517.98665	208.3
[M]-	517.98775	208.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.99448

206.9

[M+Na]+

540.97642

210.5

[M-H]-

516.97992

207.3

[M+NH4]+

536.02102

209.2

[M+K]+

556.95036

204.3

[M+H-H2O]+

500.98446

198.7

[M+HCOO]-

562.98540

210.4

[M+CH3COO]-

577.00105

242.0

[M+Na-2H]-

538.96187

218.5

[M]+

517.98665

208.3

[M]-

517.98775

208.3

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

Dtxsid001361546

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe