CID 6449402

5-butyl-3-(furanylmethylene)-2(3h)-furanone

Structural Information

Molecular Formula
C13H14O3
SMILES
CCCCC1=C/C(=C\C2=CC=CO2)/C(=O)O1
InChI
InChI=1S/C13H14O3/c1-2-3-5-12-9-10(13(14)16-12)8-11-6-4-7-15-11/h4,6-9H,2-3,5H2,1H3/b10-8+
InChIKey
LSWMNSDAKSDOOU-CSKARUKUSA-N
Compound name
(3E)-5-butyl-3-(furan-2-ylmethylidene)furan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 148.1
[M+Na]+ 241.08352 156.5
[M-H]- 217.08702 156.3
[M+NH4]+ 236.12812 167.6
[M+K]+ 257.05746 155.7
[M+H-H2O]+ 201.09156 143.3
[M+HCOO]- 263.09250 172.0
[M+CH3COO]- 277.10815 185.8
[M+Na-2H]- 239.06897 151.3
[M]+ 218.09375 151.8
[M]- 218.09485 151.8
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.