PubChemLite - 1,5-naphthalenedisulfonic acid, 2-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)methylamino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]- (C24H18ClN7O10S3)

Structural Information

Molecular Formula

SMILES

CN(C1=CC2=CC(=C(C(=C2C=C1)O)N=NC3=C(C4=C(C=C3)C(=CC=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)C5=NC(=NC(=N5)N)Cl

InChI

InChI=1S/C24H18ClN7O10S3/c1-32(24-28-22(25)27-23(26)29-24)12-5-6-13-11(9-12)10-18(44(37,38)39)19(20(13)33)31-30-16-8-7-14-15(21(16)45(40,41)42)3-2-4-17(14)43(34,35)36/h2-10,33H,1H3,(H,34,35,36)(H,37,38,39)(H,40,41,42)(H2,26,27,28,29)

InChIKey

JTQUSZACCUVZLO-UHFFFAOYSA-N

Compound name

2-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)-methylamino]-1-hydroxy-3-sulfonaphthalen-2-yl]diazenyl]naphthalene-1,5-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]+	696.00388	225.6
[M+Na]+	717.98582	238.6
[M-H]-	693.98932	224.6
[M+NH4]+	713.03042	230.9
[M+K]+	733.95976	223.1
[M+H-H2O]+	677.99386	211.7
[M+HCOO]-	739.99480	232.7
[M+CH3COO]-	754.01045	236.5
[M+Na-2H]-	715.97127	242.3
[M]+	694.99605	262.5
[M]-	694.99715	262.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

696.00388

225.6

[M+Na]+

717.98582

238.6

[M-H]-

693.98932

224.6

[M+NH4]+

713.03042

230.9

[M+K]+

733.95976

223.1

[M+H-H2O]+

677.99386

211.7

[M+HCOO]-

739.99480

232.7

[M+CH3COO]-

754.01045

236.5

[M+Na-2H]-

715.97127

242.3

[M]+

694.99605

262.5

[M]-

694.99715

262.5

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

1,5-naphthalenedisulfonic acid, 2-[[6-[(4-amino-6-chloro-1,3,5-triazin-2-yl)methylamino]-1-hydroxy-3-sulfo-2-naphthalenyl]azo]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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