PubChemLite - Benzenesulfonic acid, 4,4',4''-(5-hydroxy-3-oxo-1h-pyrazole-1,2,4(3h)-triyl)tris-, trisodium salt (C21H16N2O11S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=C(N(N(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)S(=O)(=O)O)O)S(=O)(=O)O

InChI

InChI=1S/C21H16N2O11S3/c24-20-19(13-1-7-16(8-2-13)35(26,27)28)21(25)23(15-5-11-18(12-6-15)37(32,33)34)22(20)14-3-9-17(10-4-14)36(29,30)31/h1-12,24H,(H,26,27,28)(H,29,30,31)(H,32,33,34)

InChIKey

UFAIWCZXFWERMS-UHFFFAOYSA-N

Compound name

4-[3-hydroxy-5-oxo-1,2-bis(4-sulfophenyl)pyrazol-4-yl]benzenesulfonic 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]+	568.99892	225.5
[M+Na]+	590.98086	231.9
[M-H]-	566.98436	230.1
[M+NH4]+	586.02546	225.3
[M+K]+	606.95480	225.5
[M+H-H2O]+	550.98890	219.2
[M+HCOO]-	612.98984	225.7
[M+CH3COO]-	627.00549	234.1
[M+Na-2H]-	588.96631	231.4
[M]+	567.99109	229.7
[M]-	567.99219	229.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.99892

225.5

[M+Na]+

590.98086

231.9

[M-H]-

566.98436

230.1

[M+NH4]+

586.02546

225.3

[M+K]+

606.95480

225.5

[M+H-H2O]+

550.98890

219.2

[M+HCOO]-

612.98984

225.7

[M+CH3COO]-

627.00549

234.1

[M+Na-2H]-

588.96631

231.4

[M]+

567.99109

229.7

[M]-

567.99219

229.7

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

Benzenesulfonic acid, 4,4',4''-(5-hydroxy-3-oxo-1h-pyrazole-1,2,4(3h)-triyl)tris-, trisodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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