PubChemLite - 56405-32-4 (C22H19N7O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=C(C=C4)N)N)O

InChI

InChI=1S/C22H19N7O7S2/c23-12-1-5-14(6-2-12)26-28-20-16(37(31,32)33)9-11-10-17(38(34,35)36)21(22(30)18(11)19(20)25)29-27-15-7-3-13(24)4-8-15/h1-10,30H,23-25H2,(H,31,32,33)(H,34,35,36)

InChIKey

MWGYDKYSOKEURI-UHFFFAOYSA-N

Compound name

4-amino-3,6-bis[(4-aminophenyl)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]+	558.08602	219.3
[M+Na]+	580.06796	224.3
[M-H]-	556.07146	227.9
[M+NH4]+	575.11256	222.0
[M+K]+	596.04190	219.8
[M+H-H2O]+	540.07600	208.5
[M+HCOO]-	602.07694	235.2
[M+CH3COO]-	616.09259	266.5
[M+Na-2H]-	578.05341	263.6
[M]+	557.07819	221.2
[M]-	557.07929	221.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

558.08602

219.3

[M+Na]+

580.06796

224.3

[M-H]-

556.07146

227.9

[M+NH4]+

575.11256

222.0

[M+K]+

596.04190

219.8

[M+H-H2O]+

540.07600

208.5

[M+HCOO]-

602.07694

235.2

[M+CH3COO]-

616.09259

266.5

[M+Na-2H]-

578.05341

263.6

[M]+

557.07819

221.2

[M]-

557.07929

221.2

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

56405-32-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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