PubChemLite - Dtxsid70884278 (C23H19ClN4O7S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3C(=NN(C3=O)C4=C(C=C(C=C4)Cl)S(=O)(=O)O)C

InChI

InChI=1S/C23H19ClN4O7S2/c1-14-3-10-19(11-4-14)37(33,34)35-18-8-6-17(7-9-18)25-26-22-15(2)27-28(23(22)29)20-12-5-16(24)13-21(20)36(30,31)32/h3-13,22H,1-2H3,(H,30,31,32)

InChIKey

FUIFCOARNSUCDE-UHFFFAOYSA-N

Compound name

5-chloro-2-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-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]+	563.04568	230.7
[M+Na]+	585.02762	239.7
[M-H]-	561.03112	243.1
[M+NH4]+	580.07222	235.3
[M+K]+	601.00156	233.7
[M+H-H2O]+	545.03566	221.9
[M+HCOO]-	607.03660	239.1
[M+CH3COO]-	621.05225	248.8
[M+Na-2H]-	583.01307	233.2
[M]+	562.03785	240.4
[M]-	562.03895	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.04568

230.7

[M+Na]+

585.02762

239.7

[M-H]-

561.03112

243.1

[M+NH4]+

580.07222

235.3

[M+K]+

601.00156

233.7

[M+H-H2O]+

545.03566

221.9

[M+HCOO]-

607.03660

239.1

[M+CH3COO]-

621.05225

248.8

[M+Na-2H]-

583.01307

233.2

[M]+

562.03785

240.4

[M]-

562.03895

240.4

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

Dtxsid70884278

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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