PubChemLite - 70210-06-9 (C31H27N5O6S2)

Structural Information

Molecular Formula

SMILES

CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)N=NC3=CC=C(C4=CC=CC=C43)N=NC5=CC(=CC=C5)S(=O)(=O)O

InChI

InChI=1S/C31H27N5O6S2/c1-2-36(21-22-7-5-9-26(19-22)43(37,38)39)25-15-13-23(14-16-25)32-34-30-17-18-31(29-12-4-3-11-28(29)30)35-33-24-8-6-10-27(20-24)44(40,41)42/h3-20H,2,21H2,1H3,(H,37,38,39)(H,40,41,42)

InChIKey

GUFDWQHGQJUQIF-UHFFFAOYSA-N

Compound name

3-[[N-ethyl-4-[[4-[(3-sulfophenyl)diazenyl]naphthalen-1-yl]diazenyl]anilino]methyl]benzenesulfonic 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]+	630.14754	243.6
[M+Na]+	652.12948	246.9
[M-H]-	628.13298	257.7
[M+NH4]+	647.17408	245.1
[M+K]+	668.10342	242.5
[M+H-H2O]+	612.13752	230.5
[M+HCOO]-	674.13846	260.2
[M+CH3COO]-	688.15411	275.1
[M+Na-2H]-	650.11493	254.3
[M]+	629.13971	249.9
[M]-	629.14081	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.14754

243.6

[M+Na]+

652.12948

246.9

[M-H]-

628.13298

257.7

[M+NH4]+

647.17408

245.1

[M+K]+

668.10342

242.5

[M+H-H2O]+

612.13752

230.5

[M+HCOO]-

674.13846

260.2

[M+CH3COO]-

688.15411

275.1

[M+Na-2H]-

650.11493

254.3

[M]+

629.13971

249.9

[M]-

629.14081

249.9

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

70210-06-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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