CID 20293752

Ethyl 3-(2-ethoxyphenyl)-3-oxopropanoate

Structural Information

Molecular Formula
C13H16O4
SMILES
CCOC1=CC=CC=C1C(=O)CC(=O)OCC
InChI
InChI=1S/C13H16O4/c1-3-16-12-8-6-5-7-10(12)11(14)9-13(15)17-4-2/h5-8H,3-4,9H2,1-2H3
InChIKey
QVZNRSWQQXYTTP-UHFFFAOYSA-N
Compound name
ethyl 3-(2-ethoxyphenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

236.10486 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.112136 152.2
[M+Na]+ 259.094078 158.8
[M-H]- 235.097584 155.6
[M+NH4]+ 254.138683 169.9
[M+K]+ 275.068018 157.9
[M+H-H2O]+ 219.102120 145.7
[M+HCOO]- 281.103061 174.8
[M+CH3COO]- 295.118711 191.9
[M+Na-2H]- 257.079526 155.2
[M]+ 236.10431142 157.0
[M]- 236.10540858 157.0
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