CID 312893

Ethyl 2-acetyl-4-oxo-4-phenylbutanoate

Structural Information

Molecular Formula
C14H16O4
SMILES
CCOC(=O)C(CC(=O)C1=CC=CC=C1)C(=O)C
InChI
InChI=1S/C14H16O4/c1-3-18-14(17)12(10(2)15)9-13(16)11-7-5-4-6-8-11/h4-8,12H,3,9H2,1-2H3
InChIKey
YZRBASVLKZJUQM-UHFFFAOYSA-N
Compound name
ethyl 2-acetyl-4-oxo-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

248.10486 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.112136 156.0
[M+Na]+ 271.094078 161.1
[M-H]- 247.097584 159.1
[M+NH4]+ 266.138683 172.7
[M+K]+ 287.068018 160.2
[M+H-H2O]+ 231.102120 149.4
[M+HCOO]- 293.103061 176.5
[M+CH3COO]- 307.118711 194.7
[M+Na-2H]- 269.079526 156.8
[M]+ 248.10431142 158.9
[M]- 248.10540858 158.9
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