CID 687148

2-hydroxy-3-(4-nitrophenyl)naphthalene-1,4-dione

Structural Information

Molecular Formula
C16H9NO5
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)C2=O)C3=CC=C(C=C3)[N+](=O)[O-])O
InChI
InChI=1S/C16H9NO5/c18-14-11-3-1-2-4-12(11)15(19)16(20)13(14)9-5-7-10(8-6-9)17(21)22/h1-8,18H
InChIKey
BCQQNPAPZVRXEE-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(4-nitrophenyl)naphthalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

295.04807 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.05535 161.8
[M+Na]+ 318.03729 170.0
[M-H]- 294.04079 168.9
[M+NH4]+ 313.08189 176.4
[M+K]+ 334.01123 161.7
[M+H-H2O]+ 278.04533 158.6
[M+HCOO]- 340.04627 184.0
[M+CH3COO]- 354.06192 195.4
[M+Na-2H]- 316.02274 168.5
[M]+ 295.04752 160.6
[M]- 295.04862 160.6
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

patents stripe