PubChemLite - Dtxsid00887696 (C22H17Cl2N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=C1N=NC2=CC=CC=C2S(=O)(=O)OC3=CC=CC=C3Cl)N)C4=C(C=CC(=C4)S(=O)(=O)O)Cl

InChI

InChI=1S/C22H17Cl2N5O6S2/c1-13-21(22(25)29(28-13)18-12-14(36(30,31)32)10-11-15(18)23)27-26-17-7-3-5-9-20(17)37(33,34)35-19-8-4-2-6-16(19)24/h2-12H,25H2,1H3,(H,30,31,32)

InChIKey

VTZCJCJGCONGQM-UHFFFAOYSA-N

Compound name

3-[5-amino-4-[[2-(2-chlorophenoxy)sulfonylphenyl]diazenyl]-3-methylpyrazol-1-yl]-4-chlorobenzenesulfonic 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]+	582.00704	231.8
[M+Na]+	603.98898	241.4
[M-H]-	579.99248	243.8
[M+NH4]+	599.03358	236.1
[M+K]+	619.96292	234.7
[M+H-H2O]+	563.99702	223.7
[M+HCOO]-	625.99796	237.1
[M+CH3COO]-	640.01361	252.0
[M+Na-2H]-	601.97443	234.7
[M]+	580.99921	241.6
[M]-	581.00031	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.00704

231.8

[M+Na]+

603.98898

241.4

[M-H]-

579.99248

243.8

[M+NH4]+

599.03358

236.1

[M+K]+

619.96292

234.7

[M+H-H2O]+

563.99702

223.7

[M+HCOO]-

625.99796

237.1

[M+CH3COO]-

640.01361

252.0

[M+Na-2H]-

601.97443

234.7

[M]+

580.99921

241.6

[M]-

581.00031

241.6

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

Dtxsid00887696

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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