CID 136056709

72797-00-3

Structural Information

Molecular Formula
C20H13N3O10S2
SMILES
C1=CC2=C(C(=C1)S(=O)(=O)O)C(=C(C=C2)N=NC3=C4C=CC(=CC4=C(C=C3O)S(=O)(=O)O)[N+](=O)[O-])O
InChI
InChI=1S/C20H13N3O10S2/c24-15-9-17(35(31,32)33)13-8-11(23(26)27)5-6-12(13)19(15)22-21-14-7-4-10-2-1-3-16(34(28,29)30)18(10)20(14)25/h1-9,24-25H,(H,28,29,30)(H,31,32,33)
InChIKey
RMTQUVFZMVHODI-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(1-hydroxy-8-sulfonaphthalen-2-yl)diazenyl]-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

519.0042 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 520.01148 205.0
[M+Na]+ 541.99342 209.2
[M-H]- 517.99692 209.6
[M+NH4]+ 537.03802 208.9
[M+K]+ 557.96736 201.1
[M+H-H2O]+ 502.00146 200.3
[M+HCOO]- 564.00240 215.1
[M+CH3COO]- 578.01805 232.8
[M+Na-2H]- 539.97887 220.0
[M]+ 519.00365 209.0
[M]- 519.00475 209.0
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.