CID 6449400

Brn 3556296

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]+ 260.09175 158.8
[M+Na]+ 282.07369 166.1
[M-H]- 258.07719 166.5
[M+NH4]+ 277.11829 175.3
[M+K]+ 298.04763 159.6
[M+H-H2O]+ 242.08173 156.9
[M+HCOO]- 304.08267 183.4
[M+CH3COO]- 318.09832 188.8
[M+Na-2H]- 280.05914 163.6
[M]+ 259.08392 159.1
[M]- 259.08502 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.