PubChemLite - Beryllon iii (C20H21N3O8S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)C1=CC(=C(C=C1)N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)O

InChI

InChI=1S/C20H21N3O8S2/c1-3-23(4-2)13-5-6-16(18(24)9-13)21-22-17-10-14(32(26,27)28)7-12-8-15(33(29,30)31)11-19(25)20(12)17/h5-11,24-25H,3-4H2,1-2H3,(H,26,27,28)(H,29,30,31)

InChIKey

LDQGUZFHJKOWGX-UHFFFAOYSA-N

Compound name

4-[[4-(diethylamino)-2-hydroxyphenyl]diazenyl]-5-hydroxynaphthalene-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]+	496.08428	207.5
[M+Na]+	518.06622	212.4
[M-H]-	494.06972	212.3
[M+NH4]+	513.11082	213.5
[M+K]+	534.04016	208.5
[M+H-H2O]+	478.07426	198.9
[M+HCOO]-	540.07520	217.7
[M+CH3COO]-	554.09085	241.4
[M+Na-2H]-	516.05167	214.4
[M]+	495.07645	214.2
[M]-	495.07755	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

496.08428

207.5

[M+Na]+

518.06622

212.4

[M-H]-

494.06972

212.3

[M+NH4]+

513.11082

213.5

[M+K]+

534.04016

208.5

[M+H-H2O]+

478.07426

198.9

[M+HCOO]-

540.07520

217.7

[M+CH3COO]-

554.09085

241.4

[M+Na-2H]-

516.05167

214.4

[M]+

495.07645

214.2

[M]-

495.07755

214.2

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

Beryllon iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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