CID 135470103

3,6-bis(2-hydroxy-5-nitrophenylazo)-4,5-dihydroxy-2,7-naphthalenedisulfonic acid

Structural Information

Molecular Formula
C22H14N6O14S2
SMILES
C1=CC(=C(C=C1[N+](=O)[O-])N=NC2=C(C3=C(C(=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)N=NC4=C(C=CC(=C4)[N+](=O)[O-])O)O)O)O
InChI
InChI=1S/C22H14N6O14S2/c29-14-3-1-10(27(33)34)7-12(14)23-25-19-16(43(37,38)39)5-9-6-17(44(40,41)42)20(22(32)18(9)21(19)31)26-24-13-8-11(28(35)36)2-4-15(13)30/h1-8,29-32H,(H,37,38,39)(H,40,41,42)
InChIKey
IBUQSYBHODCIAE-UHFFFAOYSA-N
Compound name
4,5-dihydroxy-3,6-bis[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

650.0009 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 651.00818 219.4
[M+Na]+ 672.99012 225.0
[M+NH4]+ 668.03472 223.9
[M+K]+ 688.96406 223.8
[M-H]- 648.99362 217.6
[M+Na-2H]- 670.97557 247.0
[M]+ 650.00035 221.9
[M]- 650.00145 221.9
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.