PubChemLite - C.i. acid yellow 172 (C22H17Cl2N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=NN(C(=O)C1N=NC2=CC(=CC=C2)S(=O)(=O)NC3=CC=CC=C3)C4=CC(=C(C=C4Cl)S(=O)(=O)O)Cl

InChI

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

InChIKey

NJOYTYKWRUYHOV-UHFFFAOYSA-N

Compound name

2,5-dichloro-4-[3-methyl-5-oxo-4-[[3-(phenylsulfamoyl)phenyl]diazenyl]-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]+	582.00704	232.4
[M+Na]+	603.98898	241.4
[M-H]-	579.99248	244.4
[M+NH4]+	599.03358	236.8
[M+K]+	619.96292	234.5
[M+H-H2O]+	563.99702	224.4
[M+HCOO]-	625.99796	237.1
[M+CH3COO]-	640.01361	252.2
[M+Na-2H]-	601.97443	235.4
[M]+	580.99921	241.2
[M]-	581.00031	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

582.00704

232.4

[M+Na]+

603.98898

241.4

[M-H]-

579.99248

244.4

[M+NH4]+

599.03358

236.8

[M+K]+

619.96292

234.5

[M+H-H2O]+

563.99702

224.4

[M+HCOO]-

625.99796

237.1

[M+CH3COO]-

640.01361

252.2

[M+Na-2H]-

601.97443

235.4

[M]+

580.99921

241.2

[M]-

581.00031

241.2

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

C.i. acid yellow 172

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe