PubChemLite - 17752-85-1 (C19H12Cl2N6O10S3)

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)Cl)Cl)O)S(=O)(=O)O

InChI

InChI=1S/C19H12Cl2N6O10S3/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)(H,22,23,24,25)

InChIKey

KNJPCISTPVNOQS-UHFFFAOYSA-N

Compound name

5-[(4,6-dichloro-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]+	650.92268	225.4
[M+Na]+	672.90462	231.1
[M-H]-	648.90812	228.7
[M+NH4]+	667.94922	222.3
[M+K]+	688.87856	225.3
[M+H-H2O]+	632.91266	219.9
[M+HCOO]-	694.91360	219.4
[M+CH3COO]-	708.92925	256.9
[M+Na-2H]-	670.89007	239.4
[M]+	649.91485	232.9
[M]-	649.91595	232.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

650.92268

225.4

[M+Na]+

672.90462

231.1

[M-H]-

648.90812

228.7

[M+NH4]+

667.94922

222.3

[M+K]+

688.87856

225.3

[M+H-H2O]+

632.91266

219.9

[M+HCOO]-

694.91360

219.4

[M+CH3COO]-

708.92925

256.9

[M+Na-2H]-

670.89007

239.4

[M]+

649.91485

232.9

[M]-

649.91595

232.9

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

17752-85-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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