CID 6449400

2(3h)-furanone, 3-((3-nitrophenyl)methylene)-5-propyl-

Structural Information

Molecular Formula
C14H13NO4
SMILES
CCCC1=C/C(=C\C2=CC(=CC=C2)[N+](=O)[O-])/C(=O)O1
InChI
InChI=1S/C14H13NO4/c1-2-4-13-9-11(14(16)19-13)7-10-5-3-6-12(8-10)15(17)18/h3,5-9H,2,4H2,1H3/b11-7+
InChIKey
QHWXCIUOYMFCAZ-YRNVUSSQSA-N
Compound name
(3E)-3-[(3-nitrophenyl)methylidene]-5-propylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.08447 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.091746 158.8
[M+Na]+ 282.073688 166.1
[M-H]- 258.077194 166.5
[M+NH4]+ 277.118293 175.3
[M+K]+ 298.047628 159.6
[M+H-H2O]+ 242.081730 156.9
[M+HCOO]- 304.082671 183.4
[M+CH3COO]- 318.098321 188.8
[M+Na-2H]- 280.059136 163.6
[M]+ 259.08392142 159.1
[M]- 259.08501858 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.