PubChemLite - 2,7-naphthalenedisulfonic acid, 4-amino-6-((5-chloro-2-phenoxyphenyl)azo)-3-((2,5-dichlorophenyl)azo)-5-hydroxy-, disodium salt (C28H18Cl3N5O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)OC2=C(C=C(C=C2)Cl)N=NC3=C(C4=C(C(=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)N=NC5=C(C=CC(=C5)Cl)Cl)N)O

InChI

InChI=1S/C28H18Cl3N5O8S2/c29-15-6-8-18(31)19(12-15)33-35-26-22(45(38,39)40)10-14-11-23(46(41,42)43)27(28(37)24(14)25(26)32)36-34-20-13-16(30)7-9-21(20)44-17-4-2-1-3-5-17/h1-13,37H,32H2,(H,38,39,40)(H,41,42,43)

InChIKey

QQSIUABZAOFSHQ-UHFFFAOYSA-N

Compound name

5-amino-3-[(5-chloro-2-phenoxyphenyl)diazenyl]-6-[(2,5-dichlorophenyl)diazenyl]-4-hydroxynaphthalene-2,7-disulfonic 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]+	721.97353	249.9
[M+Na]+	743.95547	256.7
[M-H]-	719.95897	262.1
[M+NH4]+	739.00007	250.0
[M+K]+	759.92941	253.6
[M+H-H2O]+	703.96351	242.1
[M+HCOO]-	765.96445	252.1
[M+CH3COO]-	779.98010	281.4
[M+Na-2H]-	741.94092	258.1
[M]+	720.96570	262.0
[M]-	720.96680	262.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

721.97353

249.9

[M+Na]+

743.95547

256.7

[M-H]-

719.95897

262.1

[M+NH4]+

739.00007

250.0

[M+K]+

759.92941

253.6

[M+H-H2O]+

703.96351

242.1

[M+HCOO]-

765.96445

252.1

[M+CH3COO]-

779.98010

281.4

[M+Na-2H]-

741.94092

258.1

[M]+

720.96570

262.0

[M]-

720.96680

262.0

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

2,7-naphthalenedisulfonic acid, 4-amino-6-((5-chloro-2-phenoxyphenyl)azo)-3-((2,5-dichlorophenyl)azo)-5-hydroxy-, disodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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