PubChemLite - Dtxsid201361623 (C20H15N3O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)N)S(=O)(=O)O)C(=C1)S(=O)(=O)O

InChI

InChI=1S/C20H15N3O10S3/c21-11-4-5-12-10(8-11)9-17(35(28,29)30)18(19(12)24)23-22-15-7-6-13-14(20(15)36(31,32)33)2-1-3-16(13)34(25,26)27/h1-9,24H,21H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)

InChIKey

SNSHDNOALCPYKV-UHFFFAOYSA-N

Compound name

2-[(6-amino-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]naphthalene-1,5-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]+	553.99922	216.6
[M+Na]+	575.98116	221.7
[M-H]-	551.98466	218.7
[M+NH4]+	571.02576	219.3
[M+K]+	591.95510	216.1
[M+H-H2O]+	535.98920	208.8
[M+HCOO]-	597.99014	220.2
[M+CH3COO]-	612.00579	245.7
[M+Na-2H]-	573.96661	231.4
[M]+	552.99139	221.7
[M]-	552.99249	221.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.99922

216.6

[M+Na]+

575.98116

221.7

[M-H]-

551.98466

218.7

[M+NH4]+

571.02576

219.3

[M+K]+

591.95510

216.1

[M+H-H2O]+

535.98920

208.8

[M+HCOO]-

597.99014

220.2

[M+CH3COO]-

612.00579

245.7

[M+Na-2H]-

573.96661

231.4

[M]+

552.99139

221.7

[M]-

552.99249

221.7

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

Dtxsid201361623

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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