16423-67-9 (C19H18N6O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)S(=O)(=O)O)N)N=NC3=CC=C(C=C3)S(=O)(=O)O

InChI

InChI=1S/C19H18N6O6S2/c1-11-10-16(24-22-12-2-6-14(7-3-12)32(26,27)28)18(21)19(17(11)20)25-23-13-4-8-15(9-5-13)33(29,30)31/h2-10H,20-21H2,1H3,(H,26,27,28)(H,29,30,31)

InChIKey

AUPOYHVOSSAUEG-UHFFFAOYSA-N

Compound name

4-[[2,4-diamino-5-methyl-3-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]benzenesulfonic 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]+	491.080216	210.2
[M+Na]+	513.062158	216.1
[M-H]-	489.065664	220.4
[M+NH4]+	508.106763	216.0
[M+K]+	529.036098	210.7
[M+H-H2O]+	473.070200	199.0
[M+HCOO]-	535.071141	228.7
[M+CH3COO]-	549.086791	251.2
[M+Na-2H]-	511.047606	217.5
[M]+	490.07239142	212.9
[M]-	490.07348858	212.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.080216

210.2

[M+Na]+

513.062158

216.1

[M-H]-

489.065664

220.4

[M+NH4]+

508.106763

216.0

[M+K]+

529.036098

210.7

[M+H-H2O]+

473.070200

199.0

[M+HCOO]-

535.071141

228.7

[M+CH3COO]-

549.086791

251.2

[M+Na-2H]-

511.047606

217.5

[M]+

490.07239142

212.9

[M]-

490.07348858

212.9

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

16423-67-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe