6226-76-2 (C24H20N4O7S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N=NC2=C(C=C(C=C2)S(=O)(=O)O)C)N=NC3=C(C=CC4=C3C(=CC=C4)S(=O)(=O)O)O

InChI

InChI=1S/C24H20N4O7S2/c1-14-12-17(25-26-20-10-8-18(13-15(20)2)36(30,31)32)7-9-19(14)27-28-24-21(29)11-6-16-4-3-5-22(23(16)24)37(33,34)35/h3-13,29H,1-2H3,(H,30,31,32)(H,33,34,35)

InChIKey

UGAHHGLYCNITTJ-UHFFFAOYSA-N

Compound name

7-hydroxy-8-[[2-methyl-4-[(2-methyl-4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1-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]+	541.084606	223.1
[M+Na]+	563.066548	229.6
[M-H]-	539.070054	233.7
[M+NH4]+	558.111153	228.3
[M+K]+	579.040488	224.7
[M+H-H2O]+	523.074590	212.5
[M+HCOO]-	585.075531	238.1
[M+CH3COO]-	599.091181	255.1
[M+Na-2H]-	561.051996	232.1
[M]+	540.07678142	230.1
[M]-	540.07787858	230.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.084606

223.1

[M+Na]+

563.066548

229.6

[M-H]-

539.070054

233.7

[M+NH4]+

558.111153

228.3

[M+K]+

579.040488

224.7

[M+H-H2O]+

523.074590

212.5

[M+HCOO]-

585.075531

238.1

[M+CH3COO]-

599.091181

255.1

[M+Na-2H]-

561.051996

232.1

[M]+

540.07678142

230.1

[M]-

540.07787858

230.1

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

6226-76-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe