PubChemLite - Disodium 2-[[1-(2,5-dichloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-4-yl]azo]naphthalene-1-sulphonate (C20H14Cl2N4O7S2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1N=NC2=C(C3=CC=CC=C3C=C2)S(=O)(=O)O)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl

InChI

InChI=1S/C20H14Cl2N4O7S2/c1-10-18(20(27)26(25-10)16-8-14(22)17(9-13(16)21)34(28,29)30)24-23-15-7-6-11-4-2-3-5-12(11)19(15)35(31,32)33/h2-9,18H,1H3,(H,28,29,30)(H,31,32,33)

InChIKey

VCGAKRQDKWIYGA-UHFFFAOYSA-N

Compound name

2-[[1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-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]+	556.97538	223.2
[M+Na]+	578.95732	233.5
[M-H]-	554.96082	232.2
[M+NH4]+	574.00192	229.6
[M+K]+	594.93126	227.7
[M+H-H2O]+	538.96536	217.6
[M+HCOO]-	600.96630	224.8
[M+CH3COO]-	614.98195	244.9
[M+Na-2H]-	576.94277	226.9
[M]+	555.96755	233.6
[M]-	555.96865	233.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.97538

223.2

[M+Na]+

578.95732

233.5

[M-H]-

554.96082

232.2

[M+NH4]+

574.00192

229.6

[M+K]+

594.93126

227.7

[M+H-H2O]+

538.96536

217.6

[M+HCOO]-

600.96630

224.8

[M+CH3COO]-

614.98195

244.9

[M+Na-2H]-

576.94277

226.9

[M]+

555.96755

233.6

[M]-

555.96865

233.6

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

Disodium 2-[[1-(2,5-dichloro-4-sulphonatophenyl)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-4-yl]azo]naphthalene-1-sulphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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