PubChemLite - Einecs 264-128-0 (C16H13N5O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N2C(=O)C(C(=N2)C(=O)O)N=NC3=C(C=CC(=C3)N)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C16H13N5O9S2/c17-8-1-6-12(32(28,29)30)11(7-8)18-19-13-14(16(23)24)20-21(15(13)22)9-2-4-10(5-3-9)31(25,26)27/h1-7,13H,17H2,(H,23,24)(H,25,26,27)(H,28,29,30)

InChIKey

VBYWTDIEYSAZHP-UHFFFAOYSA-N

Compound name

4-[(5-amino-2-sulfophenyl)diazenyl]-5-oxo-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]+	484.02275	204.3
[M+Na]+	506.00469	210.3
[M-H]-	482.00819	210.1
[M+NH4]+	501.04929	208.5
[M+K]+	521.97863	206.1
[M+H-H2O]+	466.01273	196.6
[M+HCOO]-	528.01367	214.7
[M+CH3COO]-	542.02932	234.5
[M+Na-2H]-	503.99014	208.5
[M]+	483.01492	207.8
[M]-	483.01602	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.02275

204.3

[M+Na]+

506.00469

210.3

[M-H]-

482.00819

210.1

[M+NH4]+

501.04929

208.5

[M+K]+

521.97863

206.1

[M+H-H2O]+

466.01273

196.6

[M+HCOO]-

528.01367

214.7

[M+CH3COO]-

542.02932

234.5

[M+Na-2H]-

503.99014

208.5

[M]+

483.01492

207.8

[M]-

483.01602

207.8

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

Einecs 264-128-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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