CID 2784799

Chembl1462267

Structural Information

Molecular Formula
C13H7NO4
SMILES
C1=CC2=C3C(=C1)C(=C(C(=O)C3=CC=C2)[N+](=O)[O-])O
InChI
InChI=1S/C13H7NO4/c15-12-8-5-1-3-7-4-2-6-9(10(7)8)13(16)11(12)14(17)18/h1-6,15H
InChIKey
AOKXKECEFQAIAD-UHFFFAOYSA-N
Compound name
3-hydroxy-2-nitrophenalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

241.0375 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.044776 146.5
[M+Na]+ 264.026718 155.2
[M-H]- 240.030224 150.6
[M+NH4]+ 259.071323 164.9
[M+K]+ 280.000658 147.5
[M+H-H2O]+ 224.034760 144.7
[M+HCOO]- 286.035701 167.9
[M+CH3COO]- 300.051351 186.8
[M+Na-2H]- 262.012166 156.4
[M]+ 241.03695142 146.5
[M]- 241.03804858 146.5
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.