CID 12241083

Oprea1_389178

Structural Information

Molecular Formula
C15H9NO6
SMILES
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)[N+](=O)[O-]
InChI
InChI=1S/C15H9NO6/c17-10-5-12(18)14-13(6-10)22-7-11(15(14)19)8-1-3-9(4-2-8)16(20)21/h1-7,17-18H
InChIKey
MBIGOEQMRVYLDL-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-3-(4-nitrophenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

299.043 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.05028 161.3
[M+Na]+ 322.03222 170.1
[M-H]- 298.03572 168.3
[M+NH4]+ 317.07682 173.9
[M+K]+ 338.00616 163.3
[M+H-H2O]+ 282.04026 158.0
[M+HCOO]- 344.04120 182.8
[M+CH3COO]- 358.05685 193.2
[M+Na-2H]- 320.01767 169.9
[M]+ 299.04245 162.2
[M]- 299.04355 162.2
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