PubChemLite - 10115-25-0 (C26H20N6O3S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2N=NC3=CC=C(C4=CC=CC=C43)S(=O)(=O)O)N=NC5=C(C=C(C=C5)N)N

InChI

InChI=1S/C26H20N6O3S/c27-16-9-10-25(21(28)15-16)32-31-23-12-11-22(17-5-1-2-6-18(17)23)29-30-24-13-14-26(36(33,34)35)20-8-4-3-7-19(20)24/h1-15H,27-28H2,(H,33,34,35)

InChIKey

VKVBAGOARIGFSO-UHFFFAOYSA-N

Compound name

4-[[4-[(2,4-diaminophenyl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-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]+	497.13905	212.0
[M+Na]+	519.12099	220.1
[M-H]-	495.12449	225.9
[M+NH4]+	514.16559	220.4
[M+K]+	535.09493	214.7
[M+H-H2O]+	479.12903	200.0
[M+HCOO]-	541.12997	236.9
[M+CH3COO]-	555.14562	221.1
[M+Na-2H]-	517.10644	222.8
[M]+	496.13122	215.9
[M]-	496.13232	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

497.13905

212.0

[M+Na]+

519.12099

220.1

[M-H]-

495.12449

225.9

[M+NH4]+

514.16559

220.4

[M+K]+

535.09493

214.7

[M+H-H2O]+

479.12903

200.0

[M+HCOO]-

541.12997

236.9

[M+CH3COO]-

555.14562

221.1

[M+Na-2H]-

517.10644

222.8

[M]+

496.13122

215.9

[M]-

496.13232

215.9

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

10115-25-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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