PubChemLite - 4,5-dihydroxy-3-(1-naphthylazo)-2,7-naphthalenedisulfonic acid (C20H14N2O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C=CC=C2N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O

InChI

InChI=1S/C20H14N2O8S2/c23-16-10-13(31(25,26)27)8-12-9-17(32(28,29)30)19(20(24)18(12)16)22-21-15-7-3-5-11-4-1-2-6-14(11)15/h1-10,23-24H,(H,25,26,27)(H,28,29,30)

InChIKey

NMBIMCYCRFBUAF-UHFFFAOYSA-N

Compound name

4,5-dihydroxy-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]+	475.02645	201.6
[M+Na]+	497.00839	209.8
[M-H]-	473.01189	206.9
[M+NH4]+	492.05299	209.3
[M+K]+	512.98233	204.7
[M+H-H2O]+	457.01643	193.8
[M+HCOO]-	519.01737	211.8
[M+CH3COO]-	533.03302	231.2
[M+Na-2H]-	494.99384	212.5
[M]+	474.01862	208.5
[M]-	474.01972	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.02645

201.6

[M+Na]+

497.00839

209.8

[M-H]-

473.01189

206.9

[M+NH4]+

492.05299

209.3

[M+K]+

512.98233

204.7

[M+H-H2O]+

457.01643

193.8

[M+HCOO]-

519.01737

211.8

[M+CH3COO]-

533.03302

231.2

[M+Na-2H]-

494.99384

212.5

[M]+

474.01862

208.5

[M]-

474.01972

208.5

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

4,5-dihydroxy-3-(1-naphthylazo)-2,7-naphthalenedisulfonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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