PubChemLite - 33508-55-3 (C20H14Cl2N6O6S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)NC2=NC(=NC(=N2)Cl)Cl)N=NC3=CC4=C(C=CC=C4S(=O)(=O)O)C(=C3)S(=O)(=O)O

InChI

InChI=1S/C20H14Cl2N6O6S2/c1-10-7-11(23-20-25-18(21)24-19(22)26-20)5-6-15(10)28-27-12-8-14-13(17(9-12)36(32,33)34)3-2-4-16(14)35(29,30)31/h2-9H,1H3,(H,29,30,31)(H,32,33,34)(H,23,24,25,26)

InChIKey

FFUPTYQEWMUQFD-UHFFFAOYSA-N

Compound name

3-[[4-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-2-methylphenyl]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]+	568.98658	220.5
[M+Na]+	590.96852	230.0
[M-H]-	566.97202	227.4
[M+NH4]+	586.01312	222.7
[M+K]+	606.94246	223.1
[M+H-H2O]+	550.97656	212.5
[M+HCOO]-	612.97750	222.0
[M+CH3COO]-	626.99315	249.8
[M+Na-2H]-	588.95397	229.1
[M]+	567.97875	229.5
[M]-	567.97985	229.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

568.98658

220.5

[M+Na]+

590.96852

230.0

[M-H]-

566.97202

227.4

[M+NH4]+

586.01312

222.7

[M+K]+

606.94246

223.1

[M+H-H2O]+

550.97656

212.5

[M+HCOO]-

612.97750

222.0

[M+CH3COO]-

626.99315

249.8

[M+Na-2H]-

588.95397

229.1

[M]+

567.97875

229.5

[M]-

567.97985

229.5

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

33508-55-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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