PubChemLite - Thoron (reagent) (C16H13AsN2O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)[As](=O)(O)O

InChI

InChI=1S/C16H13AsN2O10S2/c20-16-14(31(27,28)29)8-9-7-10(30(24,25)26)5-6-11(9)15(16)19-18-13-4-2-1-3-12(13)17(21,22)23/h1-8,20H,(H2,21,22,23)(H,24,25,26)(H,27,28,29)

InChIKey

XQVKLMRIZCRVPO-UHFFFAOYSA-N

Compound name

4-[(2-arsonophenyl)diazenyl]-3-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]+	532.92998	207.6
[M+Na]+	554.91192	212.4
[M-H]-	530.91542	209.5
[M+NH4]+	549.95652	212.5
[M+K]+	570.88586	208.4
[M+H-H2O]+	514.91996	199.7
[M+HCOO]-	576.92090	214.6
[M+CH3COO]-	590.93655	228.3
[M+Na-2H]-	552.89737	217.4
[M]+	531.92215	212.2
[M]-	531.92325	212.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.92998

207.6

[M+Na]+

554.91192

212.4

[M-H]-

530.91542

209.5

[M+NH4]+

549.95652

212.5

[M+K]+

570.88586

208.4

[M+H-H2O]+

514.91996

199.7

[M+HCOO]-

576.92090

214.6

[M+CH3COO]-

590.93655

228.3

[M+Na-2H]-

552.89737

217.4

[M]+

531.92215

212.2

[M]-

531.92325

212.2

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

Thoron (reagent)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe