PubChemLite - 6522-74-3 (C19H12Cl2N6O7S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC4=NC(=NC(=N4)Cl)Cl)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C19H12Cl2N6O7S2/c20-17-23-18(21)25-19(24-17)22-10-5-6-11-9(7-10)8-14(36(32,33)34)15(16(11)28)27-26-12-3-1-2-4-13(12)35(29,30)31/h1-8,28H,(H,29,30,31)(H,32,33,34)(H,22,23,24,25)

InChIKey

PXAHDGWGMUDBSR-UHFFFAOYSA-N

Compound name

7-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-2-sulfonic 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]+	570.96588	222.2
[M+Na]+	592.94782	234.8
[M+NH4]+	587.99242	225.0
[M+K]+	608.92176	227.0
[M-H]-	568.95132	224.9
[M+Na-2H]-	590.93327	229.2
[M]+	569.95805	225.9
[M]-	569.95915	225.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.96588

222.2

[M+Na]+

592.94782

234.8

[M+NH4]+

587.99242

225.0

[M+K]+

608.92176

227.0

[M-H]-

568.95132

224.9

[M+Na-2H]-

590.93327

229.2

[M]+

569.95805

225.9

[M]-

569.95915

225.9

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

6522-74-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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