PubChemLite - Einecs 204-190-8 (C24H21N3O10S3)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3OS(=O)(=O)C4=CC=CC=C4)S(=O)(=O)O)OC)N

InChI

InChI=1S/C24H21N3O10S3/c1-14-8-19(25)22(36-2)13-20(14)26-27-21-11-17(38(28,29)30)9-15-10-18(39(31,32)33)12-23(24(15)21)37-40(34,35)16-6-4-3-5-7-16/h3-13H,25H2,1-2H3,(H,28,29,30)(H,31,32,33)

InChIKey

QEYCCMMMEKIJFH-UHFFFAOYSA-N

Compound name

4-[(4-amino-5-methoxy-2-methylphenyl)diazenyl]-5-(benzenesulfonyloxy)naphthalene-2,7-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]+	608.04618	234.5
[M+Na]+	630.02812	238.3
[M-H]-	606.03162	240.8
[M+NH4]+	625.07272	235.2
[M+K]+	646.00206	233.3
[M+H-H2O]+	590.03616	224.5
[M+HCOO]-	652.03710	240.1
[M+CH3COO]-	666.05275	258.1
[M+Na-2H]-	628.01357	246.3
[M]+	607.03835	241.0
[M]-	607.03945	241.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

608.04618

234.5

[M+Na]+

630.02812

238.3

[M-H]-

606.03162

240.8

[M+NH4]+

625.07272

235.2

[M+K]+

646.00206

233.3

[M+H-H2O]+

590.03616

224.5

[M+HCOO]-

652.03710

240.1

[M+CH3COO]-

666.05275

258.1

[M+Na-2H]-

628.01357

246.3

[M]+

607.03835

241.0

[M]-

607.03945

241.0

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

Einecs 204-190-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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