PubChemLite - Acid blue 29 (C22H16N6O9S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC(=CC=C4)[N+](=O)[O-])N)O

InChI

InChI=1S/C22H16N6O9S2/c23-19-18-12(10-17(39(35,36)37)21(22(18)29)27-24-13-5-2-1-3-6-13)9-16(38(32,33)34)20(19)26-25-14-7-4-8-15(11-14)28(30)31/h1-11,29H,23H2,(H,32,33,34)(H,35,36,37)

InChIKey

SCNTUCUACRDDNP-UHFFFAOYSA-N

Compound name

4-amino-5-hydroxy-3-[(3-nitrophenyl)diazenyl]-6-phenyldiazenylnaphthalene-2,7-disulfonic 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]+	573.04928	217.5
[M+Na]+	595.03122	219.2
[M-H]-	571.03472	226.4
[M+NH4]+	590.07582	218.5
[M+K]+	611.00516	211.3
[M+H-H2O]+	555.03926	210.0
[M+HCOO]-	617.04020	233.1
[M+CH3COO]-	631.05585	254.3
[M+Na-2H]-	593.01667	232.6
[M]+	572.04145	218.8
[M]-	572.04255	218.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.04928

217.5

[M+Na]+

595.03122

219.2

[M-H]-

571.03472

226.4

[M+NH4]+

590.07582

218.5

[M+K]+

611.00516

211.3

[M+H-H2O]+

555.03926

210.0

[M+HCOO]-

617.04020

233.1

[M+CH3COO]-

631.05585

254.3

[M+Na-2H]-

593.01667

232.6

[M]+

572.04145

218.8

[M]-

572.04255

218.8

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

Acid blue 29

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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