57583-83-2 (C20H15N3O13S4)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC(=C2S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N)O)C(=C1)S(=O)(=O)O

InChI

InChI=1S/C20H15N3O13S4/c21-13-8-10(37(25,26)27)6-9-7-16(39(31,32)33)18(19(24)17(9)13)23-22-14-5-4-11-12(20(14)40(34,35)36)2-1-3-15(11)38(28,29)30/h1-8,24H,21H2,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)

InChIKey

GAUPYFDEVHTURJ-UHFFFAOYSA-N

Compound name

5-amino-3-[(1,5-disulfonaphthalen-2-yl)diazenyl]-4-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]+	633.956076	224.0
[M+Na]+	655.938018	237.4
[M-H]-	631.941524	226.5
[M+NH4]+	650.982623	230.3
[M+K]+	671.911958	224.9
[M+H-H2O]+	615.946060	213.5
[M+HCOO]-	677.947001	232.2
[M+CH3COO]-	691.962651	255.2
[M+Na-2H]-	653.923466	243.2
[M]+	632.94825142	256.5
[M]-	632.94934858	256.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

633.956076

224.0

[M+Na]+

655.938018

237.4

[M-H]-

631.941524

226.5

[M+NH4]+

650.982623

230.3

[M+K]+

671.911958

224.9

[M+H-H2O]+

615.946060

213.5

[M+HCOO]-

677.947001

232.2

[M+CH3COO]-

691.962651

255.2

[M+Na-2H]-

653.923466

243.2

[M]+

632.94825142

256.5

[M]-

632.94934858

256.5

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

57583-83-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe