PubChemLite - 2,7-naphthalenedisulfonic acid, 5-((4-amino-6-chloro-1,3,5-triazin-2-yl)amino)-4-hydroxy-3-((2-sulfophenyl)azo)- (C19H14ClN7O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC4=NC(=NC(=N4)N)Cl)O)S(=O)(=O)O

InChI

InChI=1S/C19H14ClN7O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H3,21,22,23,24,25)

InChIKey

NURBNRFNNUIGIY-UHFFFAOYSA-N

Compound name

5-[(4-amino-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]+	631.97258	215.1
[M+Na]+	653.95452	226.9
[M-H]-	629.95802	212.2
[M+NH4]+	648.99912	219.3
[M+K]+	669.92846	213.0
[M+H-H2O]+	613.96256	201.2
[M+HCOO]-	675.96350	221.4
[M+CH3COO]-	689.97915	259.3
[M+Na-2H]-	651.93997	230.9
[M]+	630.96475	245.5
[M]-	630.96585	245.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

631.97258

215.1

[M+Na]+

653.95452

226.9

[M-H]-

629.95802

212.2

[M+NH4]+

648.99912

219.3

[M+K]+

669.92846

213.0

[M+H-H2O]+

613.96256

201.2

[M+HCOO]-

675.96350

221.4

[M+CH3COO]-

689.97915

259.3

[M+Na-2H]-

651.93997

230.9

[M]+

630.96475

245.5

[M]-

630.96585

245.5

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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