PubChemLite - Dtxsid90863227 (C20H16N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1N=NC2=C(C=C(C3=CC=CC=C32)S(=O)(=O)O)O)C4=CC=CC=C4

InChI

InChI=1S/C20H16N4O5S/c1-12-18(20(26)24(23-12)13-7-3-2-4-8-13)21-22-19-15-10-6-5-9-14(15)17(11-16(19)25)30(27,28)29/h2-11,18,25H,1H3,(H,27,28,29)

InChIKey

GQCUEANXEKPQGU-UHFFFAOYSA-N

Compound name

3-hydroxy-4-[(3-methyl-5-oxo-1-phenyl-4H-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]+	425.09142	197.9
[M+Na]+	447.07336	207.4
[M-H]-	423.07686	207.2
[M+NH4]+	442.11796	207.7
[M+K]+	463.04730	202.0
[M+H-H2O]+	407.08140	188.9
[M+HCOO]-	469.08234	214.9
[M+CH3COO]-	483.09799	228.1
[M+Na-2H]-	445.05881	201.5
[M]+	424.08359	202.6
[M]-	424.08469	202.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.09142

197.9

[M+Na]+

447.07336

207.4

[M-H]-

423.07686

207.2

[M+NH4]+

442.11796

207.7

[M+K]+

463.04730

202.0

[M+H-H2O]+

407.08140

188.9

[M+HCOO]-

469.08234

214.9

[M+CH3COO]-

483.09799

228.1

[M+Na-2H]-

445.05881

201.5

[M]+

424.08359

202.6

[M]-

424.08469

202.6

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

Dtxsid90863227

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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