PubChemLite - Disodium 2,5-dichloro-4-[4-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulphonatophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl]benzenesulphonate (C19H12Cl4N8O7S2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1N=NC2=C(C=CC(=C2)NC3=NC(=NC(=N3)Cl)Cl)S(=O)(=O)O)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl

InChI

InChI=1S/C19H12Cl4N8O7S2/c1-7-15(16(32)31(30-7)12-5-10(21)14(6-9(12)20)40(36,37)38)29-28-11-4-8(2-3-13(11)39(33,34)35)24-19-26-17(22)25-18(23)27-19/h2-6,15H,1H3,(H,33,34,35)(H,36,37,38)(H,24,25,26,27)

InChIKey

QPCPIIGOLKCZPP-UHFFFAOYSA-N

Compound name

2,5-dichloro-4-[4-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulfophenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-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]+	668.90975	234.8
[M+Na]+	690.89169	243.5
[M-H]-	666.89519	241.2
[M+NH4]+	685.93629	232.6
[M+K]+	706.86563	239.2
[M+H-H2O]+	650.89973	227.9
[M+HCOO]-	712.90067	225.6
[M+CH3COO]-	726.91632	261.5
[M+Na-2H]-	688.87714	235.9
[M]+	667.90192	242.6
[M]-	667.90302	242.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

668.90975

234.8

[M+Na]+

690.89169

243.5

[M-H]-

666.89519

241.2

[M+NH4]+

685.93629

232.6

[M+K]+

706.86563

239.2

[M+H-H2O]+

650.89973

227.9

[M+HCOO]-

712.90067

225.6

[M+CH3COO]-

726.91632

261.5

[M+Na-2H]-

688.87714

235.9

[M]+

667.90192

242.6

[M]-

667.90302

242.6

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

Disodium 2,5-dichloro-4-[4-[[5-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-sulphonatophenyl]azo]-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl]benzenesulphonate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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