CID 413196

Disodium 3-hydroxy-4-((4-nitrophenyl)azo)naphthalene-2,7-disulphonate

Structural Information

Molecular Formula
C16H11N3O9S2
SMILES
C1=CC(=CC=C1N=NC2=C3C=CC(=CC3=CC(=C2O)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H11N3O9S2/c20-16-14(30(26,27)28)8-9-7-12(29(23,24)25)5-6-13(9)15(16)18-17-10-1-3-11(4-2-10)19(21)22/h1-8,20H,(H,23,24,25)(H,26,27,28)
InChIKey
RQKNGEZEUZYGQS-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(4-nitrophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

452.99368 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.00096 191.3
[M+Na]+ 475.98290 195.7
[M-H]- 451.98640 196.5
[M+NH4]+ 471.02750 197.8
[M+K]+ 491.95684 187.0
[M+H-H2O]+ 435.99094 187.1
[M+HCOO]- 497.99188 203.4
[M+CH3COO]- 512.00753 220.0
[M+Na-2H]- 473.96835 203.9
[M]+ 452.99313 193.4
[M]- 452.99423 193.4
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

patents stripe