5858-64-0 (C20H14N2O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C=C4C=C(C=CC4=C3O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C20H14N2O7S2/c23-20-16-9-8-14(30(24,25)26)10-13(16)11-18(31(27,28)29)19(20)22-21-17-7-3-5-12-4-1-2-6-15(12)17/h1-11,23H,(H,24,25,26)(H,27,28,29)

InChIKey

NJWLGVOMWIUJAR-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(naphthalen-1-yldiazenyl)naphthalene-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]+	459.031506	199.7
[M+Na]+	481.013448	208.4
[M-H]-	457.016954	206.3
[M+NH4]+	476.058053	208.8
[M+K]+	496.987388	203.0
[M+H-H2O]+	441.021490	191.8
[M+HCOO]-	503.022431	211.4
[M+CH3COO]-	517.038081	229.3
[M+Na-2H]-	478.998896	210.9
[M]+	458.02368142	206.7
[M]-	458.02477858	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.031506

199.7

[M+Na]+

481.013448

208.4

[M-H]-

457.016954

206.3

[M+NH4]+

476.058053

208.8

[M+K]+

496.987388

203.0

[M+H-H2O]+

441.021490

191.8

[M+HCOO]-

503.022431

211.4

[M+CH3COO]-

517.038081

229.3

[M+Na-2H]-

478.998896

210.9

[M]+

458.02368142

206.7

[M]-

458.02477858

206.7

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

5858-64-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe