PubChemLite - Chromate(2-), bis(4-((2-((benzoyl-kappao)oxy)-1-naphthalenyl)azo-kappan1)-3-(hydroxy-kappao)-1-naphthalenesulfonato(2-))-, disodium (C27H18N2O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)C(=O)OC2=C(C3=CC=CC=C3C=C2)N=NC4=C(C=C(C5=CC=CC=C54)S(=O)(=O)O)O

InChI

InChI=1S/C27H18N2O6S/c30-22-16-24(36(32,33)34)20-12-6-7-13-21(20)25(22)28-29-26-19-11-5-4-8-17(19)14-15-23(26)35-27(31)18-9-2-1-3-10-18/h1-16,30H,(H,32,33,34)

InChIKey

RJEBPDRSJDEKPB-UHFFFAOYSA-N

Compound name

4-[(2-benzoyloxynaphthalen-1-yl)diazenyl]-3-hydroxynaphthalene-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]+	499.09584	214.6
[M+Na]+	521.07778	222.1
[M-H]-	497.08128	225.9
[M+NH4]+	516.12238	222.0
[M+K]+	537.05172	217.4
[M+H-H2O]+	481.08582	203.5
[M+HCOO]-	543.08676	232.0
[M+CH3COO]-	557.10241	223.0
[M+Na-2H]-	519.06323	222.5
[M]+	498.08801	220.9
[M]-	498.08911	220.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.09584

214.6

[M+Na]+

521.07778

222.1

[M-H]-

497.08128

225.9

[M+NH4]+

516.12238

222.0

[M+K]+

537.05172

217.4

[M+H-H2O]+

481.08582

203.5

[M+HCOO]-

543.08676

232.0

[M+CH3COO]-

557.10241

223.0

[M+Na-2H]-

519.06323

222.5

[M]+

498.08801

220.9

[M]-

498.08911

220.9

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

Chromate(2-), bis(4-((2-((benzoyl-kappao)oxy)-1-naphthalenyl)azo-kappan1)-3-(hydroxy-kappao)-1-naphthalenesulfonato(2-))-, disodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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