CID 247238

1-(4-methoxyphenyl)-3-(4-nitrophenyl)propane-1,3-dione

Structural Information

Molecular Formula
C16H13NO5
SMILES
COC1=CC=C(C=C1)C(=O)CC(=O)C2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H13NO5/c1-22-14-8-4-12(5-9-14)16(19)10-15(18)11-2-6-13(7-3-11)17(20)21/h2-9H,10H2,1H3
InChIKey
SDBZUDCLSHEYEN-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-3-(4-nitrophenyl)propane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

299.07938 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.08666 166.3
[M+Na]+ 322.06860 171.7
[M-H]- 298.07210 172.9
[M+NH4]+ 317.11320 179.8
[M+K]+ 338.04254 165.4
[M+H-H2O]+ 282.07664 162.6
[M+HCOO]- 344.07758 189.9
[M+CH3COO]- 358.09323 197.6
[M+Na-2H]- 320.05405 170.6
[M]+ 299.07883 167.1
[M]- 299.07993 167.1
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