PubChemLite - Sulfonazo iii (C22H16N4O14S4)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C(=C1)N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=CC=CC=C4S(=O)(=O)O)O)O)S(=O)(=O)O

InChI

InChI=1S/C22H16N4O14S4/c27-21-18-11(9-16(43(35,36)37)19(21)25-23-12-5-1-3-7-14(12)41(29,30)31)10-17(44(38,39)40)20(22(18)28)26-24-13-6-2-4-8-15(13)42(32,33)34/h1-10,27-28H,(H,29,30,31)(H,32,33,34)(H,35,36,37)(H,38,39,40)

InChIKey

ILROUJLNAZOVJV-UHFFFAOYSA-N

Compound name

4,5-dihydroxy-3,6-bis[(2-sulfophenyl)diazenyl]naphthalene-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]+	688.96188	234.2
[M+Na]+	710.94382	247.1
[M-H]-	686.94732	237.2
[M+NH4]+	705.98842	240.4
[M+K]+	726.91776	234.5
[M+H-H2O]+	670.95186	222.7
[M+HCOO]-	732.95280	242.1
[M+CH3COO]-	746.96845	266.8
[M+Na-2H]-	708.92927	255.5
[M]+	687.95405	267.4
[M]-	687.95515	267.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

688.96188

234.2

[M+Na]+

710.94382

247.1

[M-H]-

686.94732

237.2

[M+NH4]+

705.98842

240.4

[M+K]+

726.91776

234.5

[M+H-H2O]+

670.95186

222.7

[M+HCOO]-

732.95280

242.1

[M+CH3COO]-

746.96845

266.8

[M+Na-2H]-

708.92927

255.5

[M]+

687.95405

267.4

[M]-

687.95515

267.4

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

Sulfonazo iii

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe