CID 575067

5-hydroxy-4-methoxy-6-(2-phenylethyl)-5,6-dihydro-2h-pyran-2-one

Structural Information

Molecular Formula
C14H16O4
SMILES
COC1=CC(=O)OC(C1O)CCC2=CC=CC=C2
InChI
InChI=1S/C14H16O4/c1-17-12-9-13(15)18-11(14(12)16)8-7-10-5-3-2-4-6-10/h2-6,9,11,14,16H,7-8H2,1H3
InChIKey
VJCNEDVMYQCMBK-UHFFFAOYSA-N
Compound name
3-hydroxy-4-methoxy-2-(2-phenylethyl)-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

248.10486 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11214 154.2
[M+Na]+ 271.09408 161.4
[M-H]- 247.09758 160.4
[M+NH4]+ 266.13868 169.6
[M+K]+ 287.06802 159.7
[M+H-H2O]+ 231.10212 147.2
[M+HCOO]- 293.10306 174.4
[M+CH3COO]- 307.11871 191.1
[M+Na-2H]- 269.07953 158.8
[M]+ 248.10431 155.5
[M]- 248.10541 155.5
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