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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	217.085916	144.1
[M+Na]+	239.067858	153.9
[M-H]-	215.071364	151.2
[M+NH4]+	234.112463	161.1
[M+K]+	255.041798	151.5
[M+H-H2O]+	199.075900	137.5
[M+HCOO]-	261.076841	167.3
[M+CH3COO]-	275.092491	185.3
[M+Na-2H]-	237.053306	151.1
[M]+	216.07809142	146.5
[M]-	216.07918858	146.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.