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 163.8
[M+Na]+ 303.12029 169.6
[M-H]- 279.12379 165.9
[M+NH4]+ 298.16489 179.1
[M+K]+ 319.09423 168.6
[M+H-H2O]+ 263.12833 157.3
[M+HCOO]- 325.12927 183.4
[M+CH3COO]- 339.14492 199.6
[M+Na-2H]- 301.10574 163.5
[M]+ 280.13052 168.7
[M]- 280.13162 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.