CID 10017512

145370-39-4

Structural Information

Molecular Formula
C16H11NO5
SMILES
COC1=C(C=CC(=C1)C2=CC(=O)C3=CC=CC=C3O2)[N+](=O)[O-]
InChI
InChI=1S/C16H11NO5/c1-21-16-8-10(6-7-12(16)17(19)20)15-9-13(18)11-4-2-3-5-14(11)22-15/h2-9H,1H3
InChIKey
PXYZRNAKLZWNCF-UHFFFAOYSA-N
Compound name
2-(3-methoxy-4-nitrophenyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

54
References

207
Patents

297.06372 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.07100 163.8
[M+Na]+ 320.05294 172.5
[M-H]- 296.05644 172.9
[M+NH4]+ 315.09754 177.7
[M+K]+ 336.02688 166.3
[M+H-H2O]+ 280.06098 159.8
[M+HCOO]- 342.06192 187.8
[M+CH3COO]- 356.07757 197.7
[M+Na-2H]- 318.03839 173.0
[M]+ 297.06317 166.7
[M]- 297.06427 166.7
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