PubChemLite - Arsenazo i (C16H13AsN2O11S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)O)O)[As](=O)(O)O

InChI

InChI=1S/C16H13AsN2O11S2/c20-12-7-9(31(25,26)27)5-8-6-13(32(28,29)30)15(16(21)14(8)12)19-18-11-4-2-1-3-10(11)17(22,23)24/h1-7,20-21H,(H2,22,23,24)(H,25,26,27)(H,28,29,30)

InChIKey

NJZWLEZSGOTSHR-UHFFFAOYSA-N

Compound name

3-[(2-arsonophenyl)diazenyl]-4,5-dihydroxynaphthalene-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]+	548.92494	208.9
[M+Na]+	570.90688	213.1
[M-H]-	546.91038	209.6
[M+NH4]+	565.95148	212.4
[M+K]+	586.88082	209.6
[M+H-H2O]+	530.91492	201.1
[M+HCOO]-	592.91586	214.4
[M+CH3COO]-	606.93151	230.6
[M+Na-2H]-	568.89233	218.6
[M]+	547.91711	213.5
[M]-	547.91821	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.92494

208.9

[M+Na]+

570.90688

213.1

[M-H]-

546.91038

209.6

[M+NH4]+

565.95148

212.4

[M+K]+

586.88082

209.6

[M+H-H2O]+

530.91492

201.1

[M+HCOO]-

592.91586

214.4

[M+CH3COO]-

606.93151

230.6

[M+Na-2H]-

568.89233

218.6

[M]+

547.91711

213.5

[M]-

547.91821

213.5

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

Arsenazo i

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe