CID 136160664

Einecs 280-486-0

Structural Information

Molecular Formula
C18H13N5O8S
SMILES
C1=CC(=CC=C1N=NC2=CC(=C(C=C2O)O)N=NC3=C(C=CC(=C3)S(=O)(=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H13N5O8S/c24-16-6-5-12(32(29,30)31)7-13(16)21-22-15-8-14(17(25)9-18(15)26)20-19-10-1-3-11(4-2-10)23(27)28/h1-9,24-26H,(H,29,30,31)
InChIKey
UQBVNIVJHDATDE-UHFFFAOYSA-N
Compound name
3-[[2,4-dihydroxy-5-[(4-nitrophenyl)diazenyl]phenyl]diazenyl]-4-hydroxybenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.0485 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.05578 196.2
[M+Na]+ 482.03772 206.4
[M+NH4]+ 477.08232 199.2
[M+K]+ 498.01166 204.0
[M-H]- 458.04122 202.0
[M+Na-2H]- 480.02317 203.9
[M]+ 459.04795 199.1
[M]- 459.04905 199.1
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.