CID 9855991

Ethyl 2-chloro-3-oxo-3-phenylpropanoate

Structural Information

Molecular Formula
C11H11ClO3
SMILES
CCOC(=O)C(C(=O)C1=CC=CC=C1)Cl
InChI
InChI=1S/C11H11ClO3/c1-2-15-11(14)9(12)10(13)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
InChIKey
FYIINBVGKBDRME-UHFFFAOYSA-N
Compound name
ethyl 2-chloro-3-oxo-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

173
Patents

226.03967 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.04695 145.7
[M+Na]+ 249.02889 152.9
[M-H]- 225.03239 149.2
[M+NH4]+ 244.07349 164.4
[M+K]+ 265.00283 150.3
[M+H-H2O]+ 209.03693 140.6
[M+HCOO]- 271.03787 163.3
[M+CH3COO]- 285.05352 187.4
[M+Na-2H]- 247.01434 148.9
[M]+ 226.03912 149.5
[M]- 226.04022 149.5
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