PubChemLite - 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]+	584.12343	231.6
[M+Na]+	606.10537	236.3
[M-H]-	582.10887	244.1
[M+NH4]+	601.14997	233.1
[M+K]+	622.07931	233.0
[M+H-H2O]+	566.11341	219.1
[M+HCOO]-	628.11435	250.5
[M+CH3COO]-	642.13000	268.3
[M+Na-2H]-	604.09082	237.8
[M]+	583.11560	234.9
[M]-	583.11670	234.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.12343

231.6

[M+Na]+

606.10537

236.3

[M-H]-

582.10887

244.1

[M+NH4]+

601.14997

233.1

[M+K]+

622.07931

233.0

[M+H-H2O]+

566.11341

219.1

[M+HCOO]-

628.11435

250.5

[M+CH3COO]-

642.13000

268.3

[M+Na-2H]-

604.09082

237.8

[M]+

583.11560

234.9

[M]-

583.11670

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

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