85188-16-5 (C26H19N5O5S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)N=C(S2)C3=CC=C(C=C3)N=NC4=C(C=C(C(=C4)N=NC5=CC=CC=C5)O)O)S(=O)(=O)O

InChI

InChI=1S/C26H19N5O5S2/c1-15-7-12-19-24(25(15)38(34,35)36)37-26(27-19)16-8-10-18(11-9-16)29-31-21-13-20(22(32)14-23(21)33)30-28-17-5-3-2-4-6-17/h2-14,32-33H,1H3,(H,34,35,36)

InChIKey

RHVXENLCIKZYDO-UHFFFAOYSA-N

Compound name

2-[4-[(2,4-dihydroxy-5-phenyldiazenylphenyl)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]+	546.090036	225.8
[M+Na]+	568.071978	234.8
[M-H]-	544.075484	239.7
[M+NH4]+	563.116583	231.9
[M+K]+	584.045918	228.0
[M+H-H2O]+	528.080020	215.7
[M+HCOO]-	590.080961	243.8
[M+CH3COO]-	604.096611	234.0
[M+Na-2H]-	566.057426	232.6
[M]+	545.08221142	233.4
[M]-	545.08330858	233.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

546.090036

225.8

[M+Na]+

568.071978

234.8

[M-H]-

544.075484

239.7

[M+NH4]+

563.116583

231.9

[M+K]+

584.045918

228.0

[M+H-H2O]+

528.080020

215.7

[M+HCOO]-

590.080961

243.8

[M+CH3COO]-

604.096611

234.0

[M+Na-2H]-

566.057426

232.6

[M]+

545.08221142

233.4

[M]-

545.08330858

233.4

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

85188-16-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe