CID 4682047

2-(3-ethoxy-4-hydroxy-benzyl)-3-oxo-butyric acid ethyl ester

Structural Information

Molecular Formula
C15H20O5
SMILES
CCOC1=C(C=CC(=C1)CC(C(=O)C)C(=O)OCC)O
InChI
InChI=1S/C15H20O5/c1-4-19-14-9-11(6-7-13(14)17)8-12(10(3)16)15(18)20-5-2/h6-7,9,12,17H,4-5,8H2,1-3H3
InChIKey
YOSHTOKGJPBHDW-UHFFFAOYSA-N
Compound name
ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methyl]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.13107 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.138346 163.8
[M+Na]+ 303.120288 169.6
[M-H]- 279.123794 165.9
[M+NH4]+ 298.164893 179.1
[M+K]+ 319.094228 168.6
[M+H-H2O]+ 263.128330 157.3
[M+HCOO]- 325.129271 183.4
[M+CH3COO]- 339.144921 199.6
[M+Na-2H]- 301.105736 163.5
[M]+ 280.13052142 168.7
[M]- 280.13161858 168.7
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.