PubChemLite - 68400-38-4 (C22H17N5O9S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N)N=NC2=CC=C(C=C2)N=NC3=CC4=C(C=C(C=C4S(=O)(=O)O)S(=O)(=O)O)C(=C3)S(=O)(=O)O

InChI

InChI=1S/C22H17N5O9S3/c23-13-1-3-14(4-2-13)24-25-15-5-7-16(8-6-15)26-27-17-9-19-20(21(10-17)38(31,32)33)11-18(37(28,29)30)12-22(19)39(34,35)36/h1-12H,23H2,(H,28,29,30)(H,31,32,33)(H,34,35,36)

InChIKey

JZFJUGNYYZUIDJ-UHFFFAOYSA-N

Compound name

7-[[4-[(4-aminophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,3,5-trisulfonic 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]+	592.02614	228.7
[M+Na]+	614.00808	232.4
[M-H]-	590.01158	235.8
[M+NH4]+	609.05268	229.9
[M+K]+	629.98202	226.6
[M+H-H2O]+	574.01612	218.4
[M+HCOO]-	636.01706	237.8
[M+CH3COO]-	650.03271	260.2
[M+Na-2H]-	611.99353	243.7
[M]+	591.01831	232.3
[M]-	591.01941	232.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

592.02614

228.7

[M+Na]+

614.00808

232.4

[M-H]-

590.01158

235.8

[M+NH4]+

609.05268

229.9

[M+K]+

629.98202

226.6

[M+H-H2O]+

574.01612

218.4

[M+HCOO]-

636.01706

237.8

[M+CH3COO]-

650.03271

260.2

[M+Na-2H]-

611.99353

243.7

[M]+

591.01831

232.3

[M]-

591.01941

232.3

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

68400-38-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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