PubChemLite - 16091-04-6 (C22H14Br2N4O14S4)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1Br)S(=O)(=O)O)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=C(C=C4)Br)S(=O)(=O)O)O)O

InChI

InChI=1S/C22H14Br2N4O14S4/c23-10-1-3-12(14(7-10)43(31,32)33)25-27-19-16(45(37,38)39)5-9-6-17(46(40,41)42)20(22(30)18(9)21(19)29)28-26-13-4-2-11(24)8-15(13)44(34,35)36/h1-8,29-30H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42)

InChIKey

QJTJGSDSFNFCRT-UHFFFAOYSA-N

Compound name

3,6-bis[(4-bromo-2-sulfophenyl)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]+	844.78291	261.4
[M+Na]+	866.76485	271.3
[M-H]-	842.76835	263.8
[M+NH4]+	861.80945	266.0
[M+K]+	882.73879	260.9
[M+H-H2O]+	826.77289	252.8
[M+HCOO]-	888.77383	267.2
[M+CH3COO]-	902.78948	272.0
[M+Na-2H]-	864.75030	278.0
[M]+	843.77508	285.4
[M]-	843.77618	285.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

844.78291

261.4

[M+Na]+

866.76485

271.3

[M-H]-

842.76835

263.8

[M+NH4]+

861.80945

266.0

[M+K]+

882.73879

260.9

[M+H-H2O]+

826.77289

252.8

[M+HCOO]-

888.77383

267.2

[M+CH3COO]-

902.78948

272.0

[M+Na-2H]-

864.75030

278.0

[M]+

843.77508

285.4

[M]-

843.77618

285.4

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

16091-04-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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