CID 481499

Chembl442562

Structural Information

Molecular Formula
C18H14N2O5
SMILES
C1=CC(=CC=C1CNC(=O)C2=C(C=C3C=CC(=CC3=C2)O)O)[N+](=O)[O-]
InChI
InChI=1S/C18H14N2O5/c21-15-6-3-12-9-17(22)16(8-13(12)7-15)18(23)19-10-11-1-4-14(5-2-11)20(24)25/h1-9,21-22H,10H2,(H,19,23)
InChIKey
WWMSUPFMVSWEJQ-UHFFFAOYSA-N
Compound name
3,7-dihydroxy-N-[(4-nitrophenyl)methyl]naphthalene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

338.09027 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.09755 173.0
[M+Na]+ 361.07949 178.3
[M-H]- 337.08299 178.2
[M+NH4]+ 356.12409 184.5
[M+K]+ 377.05343 169.9
[M+H-H2O]+ 321.08753 169.1
[M+HCOO]- 383.08847 194.2
[M+CH3COO]- 397.10412 203.4
[M+Na-2H]- 359.06494 179.4
[M]+ 338.08972 171.0
[M]- 338.09082 171.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.