PubChemLite - Einecs 249-745-5 (C20H14N2O14S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC2=C(C=C(C=C21)S(=O)(=O)O)S(=O)(=O)O)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)O)O

InChI

InChI=1S/C20H14N2O14S4/c23-15-7-12(37(25,26)27)4-10-5-17(40(34,35)36)19(20(24)18(10)15)22-21-11-2-1-9-3-13(38(28,29)30)8-16(14(9)6-11)39(31,32)33/h1-8,23-24H,(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)

InChIKey

GCDDPUDSDOGFNT-UHFFFAOYSA-N

Compound name

3-[(6,8-disulfonaphthalen-2-yl)diazenyl]-4,5-dihydroxynaphthalene-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]+	634.94008	219.8
[M+Na]+	656.92202	233.2
[M-H]-	632.92552	222.3
[M+NH4]+	651.96662	225.9
[M+K]+	672.89596	219.7
[M+H-H2O]+	616.93006	209.5
[M+HCOO]-	678.93100	228.0
[M+CH3COO]-	692.94665	251.2
[M+Na-2H]-	654.90747	237.5
[M]+	633.93225	249.9
[M]-	633.93335	249.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

634.94008

219.8

[M+Na]+

656.92202

233.2

[M-H]-

632.92552

222.3

[M+NH4]+

651.96662

225.9

[M+K]+

672.89596

219.7

[M+H-H2O]+

616.93006

209.5

[M+HCOO]-

678.93100

228.0

[M+CH3COO]-

692.94665

251.2

[M+Na-2H]-

654.90747

237.5

[M]+

633.93225

249.9

[M]-

633.93335

249.9

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

Einecs 249-745-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe