CID 54689800

Coumafuryl

Structural Information

Molecular Formula
C17H14O5
SMILES
CC(=O)CC(C1=CC=CO1)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3
InChIKey
JFIXKFSJCQNGEK-UHFFFAOYSA-N
Compound name
3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6
References

3745
Patents

298.08414 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.09142 164.0
[M+Na]+ 321.07336 178.5
[M+NH4]+ 316.11796 170.9
[M+K]+ 337.04730 175.3
[M-H]- 297.07686 169.4
[M+Na-2H]- 319.05881 169.8
[M]+ 298.08359 167.6
[M]- 298.08469 167.6
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