CID 2758464

Ethyl 3-(2,4-dimethoxyphenyl)-3-oxopropanoate

Structural Information

Molecular Formula
C13H16O5
SMILES
CCOC(=O)CC(=O)C1=C(C=C(C=C1)OC)OC
InChI
InChI=1S/C13H16O5/c1-4-18-13(15)8-11(14)10-6-5-9(16-2)7-12(10)17-3/h5-7H,4,8H2,1-3H3
InChIKey
QRKTUHDGFMRYGB-UHFFFAOYSA-N
Compound name
ethyl 3-(2,4-dimethoxyphenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

252.09978 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.10706 153.9
[M+Na]+ 275.08900 161.3
[M-H]- 251.09250 157.7
[M+NH4]+ 270.13360 171.2
[M+K]+ 291.06294 161.0
[M+H-H2O]+ 235.09704 147.4
[M+HCOO]- 297.09798 176.7
[M+CH3COO]- 311.11363 195.2
[M+Na-2H]- 273.07445 156.4
[M]+ 252.09923 160.6
[M]- 252.10033 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe