PubChemLite - 2,7-naphthalenedisulfonic acid, 5-((4-chloro-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((2-sulfophenyl)azo)-, trisodium salt (C25H18ClN7O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)NC2=NC(=NC(=N2)Cl)NC3=C4C(=CC(=C3)S(=O)(=O)O)C=C(C(=C4O)N=NC5=CC=CC=C5S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C25H18ClN7O10S3/c26-23-29-24(27-14-6-2-1-3-7-14)31-25(30-23)28-17-12-15(44(35,36)37)10-13-11-19(46(41,42)43)21(22(34)20(13)17)33-32-16-8-4-5-9-18(16)45(38,39)40/h1-12,34H,(H,35,36,37)(H,38,39,40)(H,41,42,43)(H2,27,28,29,30,31)

InChIKey

YWERRMQUIDISQM-UHFFFAOYSA-N

Compound name

5-[(4-anilino-6-chloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-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]+	708.00388	229.4
[M+Na]+	729.98582	242.4
[M-H]-	705.98932	227.8
[M+NH4]+	725.03042	234.3
[M+K]+	745.95976	227.2
[M+H-H2O]+	689.99386	214.3
[M+HCOO]-	751.99480	236.0
[M+CH3COO]-	766.01045	271.6
[M+Na-2H]-	727.97127	245.4
[M]+	706.99605	263.8
[M]-	706.99715	263.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

708.00388

229.4

[M+Na]+

729.98582

242.4

[M-H]-

705.98932

227.8

[M+NH4]+

725.03042

234.3

[M+K]+

745.95976

227.2

[M+H-H2O]+

689.99386

214.3

[M+HCOO]-

751.99480

236.0

[M+CH3COO]-

766.01045

271.6

[M+Na-2H]-

727.97127

245.4

[M]+

706.99605

263.8

[M]-

706.99715

263.8

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, 5-((4-chloro-6-(phenylamino)-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((2-sulfophenyl)azo)-, trisodium salt

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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