Direct red 1 (C29H21N5O7S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)N=NC5=CC(=C(C=C5)O)C(=O)O

InChI

InChI=1S/C29H21N5O7S/c30-24-11-5-18-13-22(42(39,40)41)15-26(36)27(18)28(24)34-32-20-8-3-17(4-9-20)16-1-6-19(7-2-16)31-33-21-10-12-25(35)23(14-21)29(37)38/h1-15,35-36H,30H2,(H,37,38)(H,39,40,41)

InChIKey

OKRYVJRSHSURIS-UHFFFAOYSA-N

Compound name

5-[[4-[4-[(2-amino-8-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic 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]+	584.123426	231.6
[M+Na]+	606.105368	236.3
[M-H]-	582.108874	244.1
[M+NH4]+	601.149973	233.1
[M+K]+	622.079308	233.0
[M+H-H2O]+	566.113410	219.1
[M+HCOO]-	628.114351	250.5
[M+CH3COO]-	642.130001	268.3
[M+Na-2H]-	604.090816	237.8
[M]+	583.11560142	234.9
[M]-	583.11669858	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.123426

231.6

[M+Na]+

606.105368

236.3

[M-H]-

582.108874

244.1

[M+NH4]+

601.149973

233.1

[M+K]+

622.079308

233.0

[M+H-H2O]+

566.113410

219.1

[M+HCOO]-

628.114351

250.5

[M+CH3COO]-

642.130001

268.3

[M+Na-2H]-

604.090816

237.8

[M]+

583.11560142

234.9

[M]-

583.11669858

234.9

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

Direct red 1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe