CID 135666493

63589-12-8

Structural Information

Molecular Formula
C22H14N6O14S2
SMILES
C1=C2C=C(C=C(C2=C(C=C1S(=O)(=O)O)N=NC3=CC(=C(C=C3O)O)N=NC4=C(C=C(C=C4O)[N+](=O)[O-])[N+](=O)[O-])O)S(=O)(=O)O
InChI
InChI=1S/C22H14N6O14S2/c29-17-8-18(30)14(24-26-22-16(28(35)36)3-10(27(33)34)4-20(22)32)7-13(17)23-25-15-5-11(43(37,38)39)1-9-2-12(44(40,41)42)6-19(31)21(9)15/h1-8,29-32H,(H,37,38,39)(H,40,41,42)
InChIKey
LPAUGWFSXAHSHJ-UHFFFAOYSA-N
Compound name
4-[[2,4-dihydroxy-5-[(2-hydroxy-4,6-dinitrophenyl)diazenyl]phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.0009 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.00818 223.9
[M+Na]+ 672.99012 233.4
[M-H]- 648.99362 229.3
[M+NH4]+ 668.03472 231.7
[M+K]+ 688.96406 226.5
[M+H-H2O]+ 632.99816 214.1
[M+HCOO]- 694.99910 233.5
[M+CH3COO]- 709.01475 253.8
[M+Na-2H]- 670.97557 266.7
[M]+ 650.00035 278.2
[M]- 650.00145 278.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.