PubChemLite - 117-69-1 (C20H14N4O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C(=C(C=C2C=C1N)S(=O)(=O)O)N=NC3=C4C=CC(=CC4=C(C=C3O)S(=O)(=O)O)[N+](=O)[O-])O

InChI

InChI=1S/C20H14N4O10S2/c21-10-1-3-12-9(5-10)6-17(36(32,33)34)19(20(12)26)23-22-18-13-4-2-11(24(27)28)7-14(13)16(8-15(18)25)35(29,30)31/h1-8,25-26H,21H2,(H,29,30,31)(H,32,33,34)

InChIKey

SFBLUULLOPIYCB-UHFFFAOYSA-N

Compound name

7-amino-4-hydroxy-3-[(2-hydroxy-6-nitro-4-sulfonaphthalen-1-yl)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]+	535.02242	206.3
[M+Na]+	557.00436	209.9
[M-H]-	533.00786	210.3
[M+NH4]+	552.04896	209.0
[M+K]+	572.97830	201.9
[M+H-H2O]+	517.01240	201.4
[M+HCOO]-	579.01334	216.3
[M+CH3COO]-	593.02899	239.2
[M+Na-2H]-	554.98981	221.2
[M]+	534.01459	209.0
[M]-	534.01569	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.02242

206.3

[M+Na]+

557.00436

209.9

[M-H]-

533.00786

210.3

[M+NH4]+

552.04896

209.0

[M+K]+

572.97830

201.9

[M+H-H2O]+

517.01240

201.4

[M+HCOO]-

579.01334

216.3

[M+CH3COO]-

593.02899

239.2

[M+Na-2H]-

554.98981

221.2

[M]+

534.01459

209.0

[M]-

534.01569

209.0

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

117-69-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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