PubChemLite - 70865-27-9 (C21H16Cl2N6O8S2)

Structural Information

Molecular Formula

SMILES

CN(C1=CC2=C(C(=C(C=C2C=C1)S(=O)(=O)O)N=NC3=C(C=C(C=C3)OC)S(=O)(=O)O)O)C4=NC(=NC(=N4)Cl)Cl

InChI

InChI=1S/C21H16Cl2N6O8S2/c1-29(21-25-19(22)24-20(23)26-21)11-4-3-10-7-16(39(34,35)36)17(18(30)13(10)8-11)28-27-14-6-5-12(37-2)9-15(14)38(31,32)33/h3-9,30H,1-2H3,(H,31,32,33)(H,34,35,36)

InChIKey

UUGKXDOFUYJCQB-UHFFFAOYSA-N

Compound name

6-[(4,6-dichloro-1,3,5-triazin-2-yl)-methylamino]-4-hydroxy-3-[(4-methoxy-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]+	614.99208	225.5
[M+Na]+	636.97402	233.5
[M-H]-	612.97752	232.7
[M+NH4]+	632.01862	225.7
[M+K]+	652.94796	229.4
[M+H-H2O]+	596.98206	217.7
[M+HCOO]-	658.98300	226.1
[M+CH3COO]-	672.99865	259.2
[M+Na-2H]-	634.95947	234.1
[M]+	613.98425	237.3
[M]-	613.98535	237.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

614.99208

225.5

[M+Na]+

636.97402

233.5

[M-H]-

612.97752

232.7

[M+NH4]+

632.01862

225.7

[M+K]+

652.94796

229.4

[M+H-H2O]+

596.98206

217.7

[M+HCOO]-

658.98300

226.1

[M+CH3COO]-

672.99865

259.2

[M+Na-2H]-

634.95947

234.1

[M]+

613.98425

237.3

[M]-

613.98535

237.3

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

70865-27-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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