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

literature stripe

Patent stripe

patents stripe