CID 116827

Einecs 274-801-0

Structural Information

Molecular Formula
C18H13N3O6
SMILES
COC1=C(C=CC(=C1)[N+](=O)[O-])N=NC2=C(C(=CC3=CC=CC=C32)C(=O)O)O
InChI
InChI=1S/C18H13N3O6/c1-27-15-9-11(21(25)26)6-7-14(15)19-20-16-12-5-3-2-4-10(12)8-13(17(16)22)18(23)24/h2-9,22H,1H3,(H,23,24)
InChIKey
BPKGQYUDMVTNRG-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[(2-methoxy-4-nitrophenyl)diazenyl]naphthalene-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.08044 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.08772 178.5
[M+Na]+ 390.06966 184.5
[M-H]- 366.07316 186.6
[M+NH4]+ 385.11426 189.8
[M+K]+ 406.04360 178.1
[M+H-H2O]+ 350.07770 173.5
[M+HCOO]- 412.07864 203.8
[M+CH3COO]- 426.09429 216.1
[M+Na-2H]- 388.05511 185.9
[M]+ 367.07989 180.2
[M]- 367.08099 180.2
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.