CID 6449401

2(3h)-furanone, 3-(furanylmethylene)-5-propyl-

Structural Information

Molecular Formula
C12H12O3
SMILES
CCCC1=C/C(=C\C2=CC=CO2)/C(=O)O1
InChI
InChI=1S/C12H12O3/c1-2-4-11-8-9(12(13)15-11)7-10-5-3-6-14-10/h3,5-8H,2,4H2,1H3/b9-7+
InChIKey
IVKCAFXSVULVAW-VQHVLOKHSA-N
Compound name
(3E)-3-(furan-2-ylmethylidene)-5-propylfuran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.07864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 143.3
[M+Na]+ 227.067858 152.1
[M-H]- 203.071364 151.7
[M+NH4]+ 222.112463 163.4
[M+K]+ 243.041798 151.6
[M+H-H2O]+ 187.075900 138.7
[M+HCOO]- 249.076841 167.6
[M+CH3COO]- 263.092491 182.8
[M+Na-2H]- 225.053306 147.0
[M]+ 204.07809142 146.6
[M]- 204.07918858 146.6
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.