Dtxsid601361518 (C22H16N4O10S3)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C(C=CC4=CC(=CC(=C43)S(=O)(=O)O)S(=O)(=O)O)O

InChI

InChI=1S/C22H16N4O10S3/c27-19-10-1-13-11-18(38(31,32)33)12-20(39(34,35)36)21(13)22(19)26-25-15-4-2-14(3-5-15)23-24-16-6-8-17(9-7-16)37(28,29)30/h1-12,27H,(H,28,29,30)(H,31,32,33)(H,34,35,36)

InChIKey

MKOJHJCFYCSSJX-UHFFFAOYSA-N

Compound name

7-hydroxy-8-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-1,3-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]+	593.010146	228.4
[M+Na]+	614.992088	231.9
[M-H]-	590.995594	234.9
[M+NH4]+	610.036693	229.3
[M+K]+	630.966028	226.6
[M+H-H2O]+	575.000130	218.4
[M+HCOO]-	637.001071	236.2
[M+CH3COO]-	651.016721	255.9
[M+Na-2H]-	612.977536	243.5
[M]+	592.00232142	233.2
[M]-	592.00341858	233.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

593.010146

228.4

[M+Na]+

614.992088

231.9

[M-H]-

590.995594

234.9

[M+NH4]+

610.036693

229.3

[M+K]+

630.966028

226.6

[M+H-H2O]+

575.000130

218.4

[M+HCOO]-

637.001071

236.2

[M+CH3COO]-

651.016721

255.9

[M+Na-2H]-

612.977536

243.5

[M]+

592.00232142

233.2

[M]-

592.00341858

233.2

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

Dtxsid601361518

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe