CID 2802253

Methyl 4-(2,5-dimethoxyphenyl)-4-oxobutanoate

Structural Information

Molecular Formula
C13H16O5
SMILES
COC1=CC(=C(C=C1)OC)C(=O)CCC(=O)OC
InChI
InChI=1S/C13H16O5/c1-16-9-4-6-12(17-2)10(8-9)11(14)5-7-13(15)18-3/h4,6,8H,5,7H2,1-3H3
InChIKey
AYKCBIDKCTWLTO-UHFFFAOYSA-N
Compound name
methyl 4-(2,5-dimethoxyphenyl)-4-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.09978 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.107056 153.9
[M+Na]+ 275.088998 161.3
[M-H]- 251.092504 157.7
[M+NH4]+ 270.133603 171.2
[M+K]+ 291.062938 161.0
[M+H-H2O]+ 235.097040 147.4
[M+HCOO]- 297.097981 176.7
[M+CH3COO]- 311.113631 195.2
[M+Na-2H]- 273.074446 156.4
[M]+ 252.09923142 160.6
[M]- 252.10032858 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

No patent data available for this compound.