PubChemLite - Cobaltate(1-), bis(4-hydroxy-3-((5-hydroxynaphth(2,1-d)-1,3-oxathiol-4-yl)azo)benzenesulfonamide s,s-dioxidato(2-))-, ammonium (C17H13N3O7S2)

Structural Information

Molecular Formula

SMILES

C1OC2=C(S1(=O)=O)C(=C(C3=CC=CC=C32)O)N=NC4=C(C=CC(=C4)S(=O)(=O)N)O

InChI

InChI=1S/C17H13N3O7S2/c18-29(25,26)9-5-6-13(21)12(7-9)19-20-14-15(22)10-3-1-2-4-11(10)16-17(14)28(23,24)8-27-16/h1-7,21-22H,8H2,(H2,18,25,26)

InChIKey

TYEOIRBPZGQXNQ-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[(5-hydroxy-3,3-dioxobenzo[g][1,3]benzoxathiol-4-yl)diazenyl]benzenesulfonamide

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]+	436.02678	191.1
[M+Na]+	458.00872	201.0
[M-H]-	434.01222	199.5
[M+NH4]+	453.05332	204.3
[M+K]+	473.98266	197.4
[M+H-H2O]+	418.01676	185.7
[M+HCOO]-	480.01770	204.6
[M+CH3COO]-	494.03335	228.8
[M+Na-2H]-	455.99417	200.6
[M]+	435.01895	198.1
[M]-	435.02005	198.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.02678

191.1

[M+Na]+

458.00872

201.0

[M-H]-

434.01222

199.5

[M+NH4]+

453.05332

204.3

[M+K]+

473.98266

197.4

[M+H-H2O]+

418.01676

185.7

[M+HCOO]-

480.01770

204.6

[M+CH3COO]-

494.03335

228.8

[M+Na-2H]-

455.99417

200.6

[M]+

435.01895

198.1

[M]-

435.02005

198.1

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

Cobaltate(1-), bis(4-hydroxy-3-((5-hydroxynaphth(2,1-d)-1,3-oxathiol-4-yl)azo)benzenesulfonamide s,s-dioxidato(2-))-, ammonium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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