PubChemLite - Reactive red 1 dye (C19H16N8O10S3)

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)NC4=NC(=NC(=N4)N)N)O)S(=O)(=O)O

InChI

InChI=1S/C19H16N8O10S3/c20-17-23-18(21)25-19(24-17)22-11-7-9(38(29,30)31)5-8-6-13(40(35,36)37)15(16(28)14(8)11)27-26-10-3-1-2-4-12(10)39(32,33)34/h1-7,28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H5,20,21,22,23,24,25)

InChIKey

LOCFSBZWHQIILX-UHFFFAOYSA-N

Compound name

5-[(4,6-diamino-1,3,5-triazin-2-yl)amino]-4-hydroxy-3-[(2-sulfophenyl)diazenyl]naphthalene-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]+	613.02242	232.1
[M+Na]+	635.00436	243.0
[M-H]-	611.00786	228.6
[M+NH4]+	630.04896	235.9
[M+K]+	650.97830	230.8
[M+H-H2O]+	595.01240	217.4
[M+HCOO]-	657.01334	237.6
[M+CH3COO]-	671.02899	241.2
[M+Na-2H]-	632.98981	247.7
[M]+	612.01459	263.6
[M]-	612.01569	263.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.02242

232.1

[M+Na]+

635.00436

243.0

[M-H]-

611.00786

228.6

[M+NH4]+

630.04896

235.9

[M+K]+

650.97830

230.8

[M+H-H2O]+

595.01240

217.4

[M+HCOO]-

657.01334

237.6

[M+CH3COO]-

671.02899

241.2

[M+Na-2H]-

632.98981

247.7

[M]+

612.01459

263.6

[M]-

612.01569

263.6

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

Reactive red 1 dye

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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