PubChemLite - 1h-pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-4-(2-(4-sulfo-1-naphthalenyl)diazenyl)-1-(4-sulfophenyl)-, 3-ethyl ester, sodium salt (1:2) (C22H18N4O9S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C1=C(C(=O)N(N1)C2=CC=C(C=C2)S(=O)(=O)O)N=NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)O

InChI

InChI=1S/C22H18N4O9S2/c1-2-35-22(28)20-19(21(27)26(25-20)13-7-9-14(10-8-13)36(29,30)31)24-23-17-11-12-18(37(32,33)34)16-6-4-3-5-15(16)17/h3-12,25H,2H2,1H3,(H,29,30,31)(H,32,33,34)

InChIKey

CZKAWHARUCUKNT-UHFFFAOYSA-N

Compound name

4-[[5-ethoxycarbonyl-3-oxo-2-(4-sulfophenyl)-1H-pyrazol-4-yl]diazenyl]naphthalene-1-sulfonic 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]+	547.05878	223.3
[M+Na]+	569.04072	230.8
[M-H]-	545.04422	230.7
[M+NH4]+	564.08532	226.7
[M+K]+	585.01466	226.1
[M+H-H2O]+	529.04876	215.3
[M+HCOO]-	591.04970	234.0
[M+CH3COO]-	605.06535	243.1
[M+Na-2H]-	567.02617	229.9
[M]+	546.05095	232.0
[M]-	546.05205	232.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

547.05878

223.3

[M+Na]+

569.04072

230.8

[M-H]-

545.04422

230.7

[M+NH4]+

564.08532

226.7

[M+K]+

585.01466

226.1

[M+H-H2O]+

529.04876

215.3

[M+HCOO]-

591.04970

234.0

[M+CH3COO]-

605.06535

243.1

[M+Na-2H]-

567.02617

229.9

[M]+

546.05095

232.0

[M]-

546.05205

232.0

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

1h-pyrazole-3-carboxylic acid, 4,5-dihydro-5-oxo-4-(2-(4-sulfo-1-naphthalenyl)diazenyl)-1-(4-sulfophenyl)-, 3-ethyl ester, sodium salt (1:2)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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