CID 6019202

Ethyl 2-(4-methoxybenzylidene)acetoacetate

Structural Information

Molecular Formula
C14H16O4
SMILES
CCOC(=O)/C(=C/C1=CC=C(C=C1)OC)/C(=O)C
InChI
InChI=1S/C14H16O4/c1-4-18-14(16)13(10(2)15)9-11-5-7-12(17-3)8-6-11/h5-9H,4H2,1-3H3/b13-9+
InChIKey
MXDVNECCWOURRH-UKTHLTGXSA-N
Compound name
ethyl (2E)-2-[(4-methoxyphenyl)methylidene]-3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

248.10486 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.112136 155.3
[M+Na]+ 271.094078 161.6
[M-H]- 247.097584 158.7
[M+NH4]+ 266.138683 172.5
[M+K]+ 287.068018 160.4
[M+H-H2O]+ 231.102120 148.9
[M+HCOO]- 293.103061 176.8
[M+CH3COO]- 307.118711 194.3
[M+Na-2H]- 269.079526 156.6
[M]+ 248.10431142 159.1
[M]- 248.10540858 159.1
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.

Patent stripe

No patent data available for this compound.