PubChemLite - Einecs 216-389-7 (C26H20N4O10S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N=NC2=CC(=C(C=C2)O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)N=NC4=CC(=C(C=C4)O)O)S(=O)(=O)O

InChI

InChI=1S/C26H20N4O10S2/c31-21-9-7-17(11-23(21)33)27-29-19-5-3-15(25(13-19)41(35,36)37)1-2-16-4-6-20(14-26(16)42(38,39)40)30-28-18-8-10-22(32)24(34)12-18/h1-14,31-34H,(H,35,36,37)(H,38,39,40)/b2-1+,29-27?,30-28?

InChIKey

VRBLWSNMXXFIDO-CJEIWIIRSA-N

Compound name

5-[(3,4-dihydroxyphenyl)diazenyl]-2-[(E)-2-[4-[(3,4-dihydroxyphenyl)diazenyl]-2-sulfophenyl]ethenyl]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]+	613.06938	234.9
[M+Na]+	635.05132	238.1
[M-H]-	611.05482	243.4
[M+NH4]+	630.09592	233.3
[M+K]+	651.02526	233.3
[M+H-H2O]+	595.05936	223.2
[M+HCOO]-	657.06030	246.8
[M+CH3COO]-	671.07595	261.5
[M+Na-2H]-	633.03677	242.5
[M]+	612.06155	239.1
[M]-	612.06265	239.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

613.06938

234.9

[M+Na]+

635.05132

238.1

[M-H]-

611.05482

243.4

[M+NH4]+

630.09592

233.3

[M+K]+

651.02526

233.3

[M+H-H2O]+

595.05936

223.2

[M+HCOO]-

657.06030

246.8

[M+CH3COO]-

671.07595

261.5

[M+Na-2H]-

633.03677

242.5

[M]+

612.06155

239.1

[M]-

612.06265

239.1

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

Einecs 216-389-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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