PubChemLite - 1,4-benzenedisulfonic acid, 2-((4-((4-((4-amino-6-chloro-1,3,5-triazin-2-yl)amino)-7-sulfo-1-naphthalenyl)azo)-2,5-dimethylphenyl)azo)-, trisodium salt (C27H22ClN9O9S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=C(C=CC(=C2)S(=O)(=O)O)S(=O)(=O)O)C)N=NC3=C4C=C(C=CC4=C(C=C3)NC5=NC(=NC(=N5)N)Cl)S(=O)(=O)O

InChI

InChI=1S/C27H22ClN9O9S3/c1-13-10-22(36-37-23-12-16(48(41,42)43)4-8-24(23)49(44,45)46)14(2)9-21(13)35-34-20-7-6-19(30-27-32-25(28)31-26(29)33-27)17-5-3-15(11-18(17)20)47(38,39)40/h3-12H,1-2H3,(H,38,39,40)(H,41,42,43)(H,44,45,46)(H3,29,30,31,32,33)

InChIKey

UAQYBHUUZVVKHJ-UHFFFAOYSA-N

Compound name

2-[[4-[[4-[(4-amino-6-chloro-1,3,5-triazin-2-yl)amino]-7-sulfonaphthalen-1-yl]diazenyl]-2,5-dimethylphenyl]diazenyl]benzene-1,4-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]+	748.04638	242.2
[M+Na]+	770.02832	255.3
[M-H]-	746.03182	241.2
[M+NH4]+	765.07292	247.5
[M+K]+	786.00226	240.4
[M+H-H2O]+	730.03636	227.5
[M+HCOO]-	792.03730	248.9
[M+CH3COO]-	806.05295	252.3
[M+Na-2H]-	768.01377	262.4
[M]+	747.03855	281.0
[M]-	747.03965	281.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

748.04638

242.2

[M+Na]+

770.02832

255.3

[M-H]-

746.03182

241.2

[M+NH4]+

765.07292

247.5

[M+K]+

786.00226

240.4

[M+H-H2O]+

730.03636

227.5

[M+HCOO]-

792.03730

248.9

[M+CH3COO]-

806.05295

252.3

[M+Na-2H]-

768.01377

262.4

[M]+

747.03855

281.0

[M]-

747.03965

281.0

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

1,4-benzenedisulfonic acid, 2-((4-((4-((4-amino-6-chloro-1,3,5-triazin-2-yl)amino)-7-sulfo-1-naphthalenyl)azo)-2,5-dimethylphenyl)azo)-, trisodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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