CID 7170

Ethyl benzoylacetate

Structural Information

Molecular Formula
C11H12O3
SMILES
CCOC(=O)CC(=O)C1=CC=CC=C1
InChI
InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3
InChIKey
GKKZMYDNDDMXSE-UHFFFAOYSA-N
Compound name
ethyl 3-oxo-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

19
References

6277
Patents

192.07864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 140.8
[M+Na]+ 215.06786 147.4
[M-H]- 191.07136 144.2
[M+NH4]+ 210.11246 160.0
[M+K]+ 231.04180 146.3
[M+H-H2O]+ 175.07590 134.7
[M+HCOO]- 237.07684 163.8
[M+CH3COO]- 251.09249 182.7
[M+Na-2H]- 213.05331 145.5
[M]+ 192.07809 143.0
[M]- 192.07919 143.0
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