CID 135854047

97404-05-2

Structural Information

Molecular Formula
C28H20N6O9S2
SMILES
C1=CC=C(C=C1)N=NC2=CC(=C(C(=C2O)N=NC3=CC=CC=C3)O)N=NC4=C5C(=CC(=C4)S(=O)(=O)O)C=C(C=C5O)S(=O)(=O)O
InChI
InChI=1S/C28H20N6O9S2/c35-24-14-20(45(41,42)43)12-16-11-19(44(38,39)40)13-21(25(16)24)31-33-23-15-22(32-29-17-7-3-1-4-8-17)27(36)26(28(23)37)34-30-18-9-5-2-6-10-18/h1-15,35-37H,(H,38,39,40)(H,41,42,43)
InChIKey
IGRQEZXPZGCESY-UHFFFAOYSA-N
Compound name
4-[[2,4-dihydroxy-3,5-bis(phenyldiazenyl)phenyl]diazenyl]-5-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

648.0733 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 649.080576 239.6
[M+Na]+ 671.062518 243.1
[M-H]- 647.066024 251.9
[M+NH4]+ 666.107123 238.7
[M+K]+ 687.036458 240.2
[M+H-H2O]+ 631.070560 227.0
[M+HCOO]- 693.071501 256.1
[M+CH3COO]- 707.087151 278.1
[M+Na-2H]- 669.047966 277.1
[M]+ 648.07275142 245.7
[M]- 648.07384858 245.7
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.