PubChemLite - Thiazin red dye (C24H17N3O7S3)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4=C(C5=CC=CC=C5C(=C4)S(=O)(=O)O)O)S(=O)(=O)O

InChI

InChI=1S/C24H17N3O7S3/c1-13-6-11-18-22(23(13)37(32,33)34)35-24(25-18)14-7-9-15(10-8-14)26-27-19-12-20(36(29,30)31)16-4-2-3-5-17(16)21(19)28/h2-12,28H,1H3,(H,29,30,31)(H,32,33,34)

InChIKey

NAXWWTPJXAIEJE-UHFFFAOYSA-N

Compound name

2-[4-[(1-hydroxy-4-sulfonaphthalen-2-yl)diazenyl]phenyl]-6-methyl-1,3-benzothiazole-7-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]+	556.03018	226.0
[M+Na]+	578.01212	235.0
[M-H]-	554.01562	233.7
[M+NH4]+	573.05672	231.8
[M+K]+	593.98606	227.8
[M+H-H2O]+	538.02016	219.5
[M+HCOO]-	600.02110	232.2
[M+CH3COO]-	614.03675	232.4
[M+Na-2H]-	575.99757	235.5
[M]+	555.02235	233.4
[M]-	555.02345	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

556.03018

226.0

[M+Na]+

578.01212

235.0

[M-H]-

554.01562

233.7

[M+NH4]+

573.05672

231.8

[M+K]+

593.98606

227.8

[M+H-H2O]+

538.02016

219.5

[M+HCOO]-

600.02110

232.2

[M+CH3COO]-

614.03675

232.4

[M+Na-2H]-

575.99757

235.5

[M]+

555.02235

233.4

[M]-

555.02345

233.4

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

Thiazin red dye

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe