CID 54680757

33253-32-6

Structural Information

Molecular Formula
C13H12O3
SMILES
C1=CC=C(C=C1)CCC2=CC(=CC(=O)O2)O
InChI
InChI=1S/C13H12O3/c14-11-8-12(16-13(15)9-11)7-6-10-4-2-1-3-5-10/h1-5,8-9,14H,6-7H2
InChIKey
LRLHYVOJDHICAU-UHFFFAOYSA-N
Compound name
4-hydroxy-6-(2-phenylethyl)pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

37
Patents

216.07864 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08592 144.4
[M+Na]+ 239.06786 153.3
[M-H]- 215.07136 151.1
[M+NH4]+ 234.11246 161.1
[M+K]+ 255.04180 150.8
[M+H-H2O]+ 199.07590 137.6
[M+HCOO]- 261.07684 167.7
[M+CH3COO]- 275.09249 184.1
[M+Na-2H]- 237.05331 152.1
[M]+ 216.07809 146.4
[M]- 216.07919 146.4
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.