PubChemLite - 25317-22-0 (C26H23N3O5S)

Structural Information

Molecular Formula

SMILES

CCN(C1=CC(=C(C=C1)N=NC2=C(C3=CC=CC=C3C(=C2)S(=O)(=O)O)O)C)C(=O)C4=CC=CC=C4

InChI

InChI=1S/C26H23N3O5S/c1-3-29(26(31)18-9-5-4-6-10-18)19-13-14-22(17(2)15-19)27-28-23-16-24(35(32,33)34)20-11-7-8-12-21(20)25(23)30/h4-16,30H,3H2,1-2H3,(H,32,33,34)

InChIKey

XZVZLEXTMDWIEK-UHFFFAOYSA-N

Compound name

3-[[4-[benzoyl(ethyl)amino]-2-methylphenyl]diazenyl]-4-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]+	490.14311	214.9
[M+Na]+	512.12505	220.4
[M-H]-	488.12855	226.3
[M+NH4]+	507.16965	222.4
[M+K]+	528.09899	216.6
[M+H-H2O]+	472.13309	204.0
[M+HCOO]-	534.13403	233.1
[M+CH3COO]-	548.14968	247.3
[M+Na-2H]-	510.11050	219.1
[M]+	489.13528	220.2
[M]-	489.13638	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.14311

214.9

[M+Na]+

512.12505

220.4

[M-H]-

488.12855

226.3

[M+NH4]+

507.16965

222.4

[M+K]+

528.09899

216.6

[M+H-H2O]+

472.13309

204.0

[M+HCOO]-

534.13403

233.1

[M+CH3COO]-

548.14968

247.3

[M+Na-2H]-

510.11050

219.1

[M]+

489.13528

220.2

[M]-

489.13638

220.2

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

25317-22-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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