PubChemLite - 2-naphthalenesulfonic acid, 6-amino-5-((4-chloro-2-(2-chlorophenoxy)phenyl)azo)-4-hydroxy-, monosodium salt (C22H15Cl2N3O5S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)OC2=C(C=CC(=C2)Cl)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)Cl

InChI

InChI=1S/C22H15Cl2N3O5S/c23-13-6-8-17(20(10-13)32-19-4-2-1-3-15(19)24)26-27-22-16(25)7-5-12-9-14(33(29,30)31)11-18(28)21(12)22/h1-11,28H,25H2,(H,29,30,31)

InChIKey

TUMHROZFPMMZPH-UHFFFAOYSA-N

Compound name

6-amino-5-[[4-chloro-2-(2-chlorophenoxy)phenyl]diazenyl]-4-hydroxynaphthalene-2-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]+	504.01824	211.3
[M+Na]+	526.00018	221.3
[M-H]-	502.00368	221.8
[M+NH4]+	521.04478	220.0
[M+K]+	541.97412	215.0
[M+H-H2O]+	486.00822	203.6
[M+HCOO]-	548.00916	221.6
[M+CH3COO]-	562.02481	242.4
[M+Na-2H]-	523.98563	215.7
[M]+	503.01041	219.9
[M]-	503.01151	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.01824

211.3

[M+Na]+

526.00018

221.3

[M-H]-

502.00368

221.8

[M+NH4]+

521.04478

220.0

[M+K]+

541.97412

215.0

[M+H-H2O]+

486.00822

203.6

[M+HCOO]-

548.00916

221.6

[M+CH3COO]-

562.02481

242.4

[M+Na-2H]-

523.98563

215.7

[M]+

503.01041

219.9

[M]-

503.01151

219.9

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

2-naphthalenesulfonic acid, 6-amino-5-((4-chloro-2-(2-chlorophenoxy)phenyl)azo)-4-hydroxy-, monosodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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