CID 54713213

3et6ph4oh-pyran2one

Structural Information

Molecular Formula
C13H12O3
SMILES
CCC1=C(C=C(OC1=O)C2=CC=CC=C2)O
InChI
InChI=1S/C13H12O3/c1-2-10-11(14)8-12(16-13(10)15)9-6-4-3-5-7-9/h3-8,14H,2H2,1H3
InChIKey
RMJMHMJYCNVIRP-UHFFFAOYSA-N
Compound name
3-ethyl-4-hydroxy-6-phenylpyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

216.07864 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08592 144.1
[M+Na]+ 239.06786 153.9
[M-H]- 215.07136 151.2
[M+NH4]+ 234.11246 161.1
[M+K]+ 255.04180 151.5
[M+H-H2O]+ 199.07590 137.5
[M+HCOO]- 261.07684 167.3
[M+CH3COO]- 275.09249 185.3
[M+Na-2H]- 237.05331 151.1
[M]+ 216.07809 146.5
[M]- 216.07919 146.5
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.