PubChemLite - 70815-23-5 (C16H13N4O9PS)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)P(=O)(O)O)N=NC2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O

InChI

InChI=1S/C16H13N4O9PS/c21-15-13(18-17-9-2-1-3-11(8-9)30(24,25)26)14(16(22)23)19-20(15)10-4-6-12(7-5-10)31(27,28)29/h1-8,13H,(H,22,23)(H2,24,25,26)(H,27,28,29)

InChIKey

UFOWHPDKJWPTMS-UHFFFAOYSA-N

Compound name

5-oxo-4-[(3-phosphonophenyl)diazenyl]-1-(4-sulfophenyl)-4H-pyrazole-3-carboxylic 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]+	469.02138	193.2
[M+Na]+	491.00332	198.2
[M-H]-	467.00682	197.9
[M+NH4]+	486.04792	198.1
[M+K]+	506.97726	196.7
[M+H-H2O]+	451.01136	182.7
[M+HCOO]-	513.01230	212.4
[M+CH3COO]-	527.02795	229.2
[M+Na-2H]-	488.98877	195.4
[M]+	468.01355	196.4
[M]-	468.01465	196.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.02138

193.2

[M+Na]+

491.00332

198.2

[M-H]-

467.00682

197.9

[M+NH4]+

486.04792

198.1

[M+K]+

506.97726

196.7

[M+H-H2O]+

451.01136

182.7

[M+HCOO]-

513.01230

212.4

[M+CH3COO]-

527.02795

229.2

[M+Na-2H]-

488.98877

195.4

[M]+

468.01355

196.4

[M]-

468.01465

196.4

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

70815-23-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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