PubChemLite - 82457-28-1 (C16H11N5O8S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC(=C2N)N=NC3=C(C(=CC(=C3)[N+](=O)[O-])[N+](=O)[O-])O)S(=O)(=O)O

InChI

InChI=1S/C16H11N5O8S/c17-15-10-4-2-1-3-9(10)14(30(27,28)29)7-11(15)18-19-12-5-8(20(23)24)6-13(16(12)22)21(25)26/h1-7,22H,17H2,(H,27,28,29)

InChIKey

DDKAMXNNESQZIN-UHFFFAOYSA-N

Compound name

4-amino-3-[(2-hydroxy-3,5-dinitrophenyl)diazenyl]naphthalene-1-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]+	434.04012	185.5
[M+Na]+	456.02206	188.4
[M-H]-	432.02556	192.1
[M+NH4]+	451.06666	191.8
[M+K]+	471.99600	176.9
[M+H-H2O]+	416.03010	184.3
[M+HCOO]-	478.03104	205.3
[M+CH3COO]-	492.04669	219.2
[M+Na-2H]-	454.00751	197.6
[M]+	433.03229	183.3
[M]-	433.03339	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

434.04012

185.5

[M+Na]+

456.02206

188.4

[M-H]-

432.02556

192.1

[M+NH4]+

451.06666

191.8

[M+K]+

471.99600

176.9

[M+H-H2O]+

416.03010

184.3

[M+HCOO]-

478.03104

205.3

[M+CH3COO]-

492.04669

219.2

[M+Na-2H]-

454.00751

197.6

[M]+

433.03229

183.3

[M]-

433.03339

183.3

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

82457-28-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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