PubChemLite - Direct red 81 free acid (C29H21N5O8S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC3=CC(=C(C(=C3C=C2)O)N=NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C29H21N5O8S2/c35-28-25-15-12-23(30-29(36)18-4-2-1-3-5-18)16-19(25)17-26(44(40,41)42)27(28)34-33-21-8-6-20(7-9-21)31-32-22-10-13-24(14-11-22)43(37,38)39/h1-17,35H,(H,30,36)(H,37,38,39)(H,40,41,42)

InChIKey

IGXZMQCLUNTWCC-UHFFFAOYSA-N

Compound name

7-benzamido-4-hydroxy-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]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]+	632.09038	237.9
[M+Na]+	654.07232	241.0
[M-H]-	630.07582	250.0
[M+NH4]+	649.11692	237.8
[M+K]+	670.04626	237.2
[M+H-H2O]+	614.08036	225.8
[M+HCOO]-	676.08130	252.7
[M+CH3COO]-	690.09695	271.2
[M+Na-2H]-	652.05777	249.9
[M]+	631.08255	242.7
[M]-	631.08365	242.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

632.09038

237.9

[M+Na]+

654.07232

241.0

[M-H]-

630.07582

250.0

[M+NH4]+

649.11692

237.8

[M+K]+

670.04626

237.2

[M+H-H2O]+

614.08036

225.8

[M+HCOO]-

676.08130

252.7

[M+CH3COO]-

690.09695

271.2

[M+Na-2H]-

652.05777

249.9

[M]+

631.08255

242.7

[M]-

631.08365

242.7

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

Direct red 81 free acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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