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]+ 281.13835 164.3
[M+Na]+ 303.12029 174.0
[M+NH4]+ 298.16489 169.4
[M+K]+ 319.09423 170.2
[M-H]- 279.12379 163.4
[M+Na-2H]- 301.10574 166.9
[M]+ 280.13052 165.1
[M]- 280.13162 165.1
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.

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No patent data available for this compound.