CID 2758463

528830-98-0

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
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

No literature data available for this compound.

Patent stripe

patents stripe