CID 562087

Ethyl 2-oxo-4-phenylbutyrate

Structural Information

Molecular Formula
C12H14O3
SMILES
CCOC(=O)C(=O)CCC1=CC=CC=C1
InChI
InChI=1S/C12H14O3/c1-2-15-12(14)11(13)9-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKey
STPXIOGYOLJXMZ-UHFFFAOYSA-N
Compound name
ethyl 2-oxo-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

18
References

936
Patents

206.0943 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 145.5
[M+Na]+ 229.08352 151.7
[M-H]- 205.08702 148.8
[M+NH4]+ 224.12812 164.2
[M+K]+ 245.05746 150.4
[M+H-H2O]+ 189.09156 139.2
[M+HCOO]- 251.09250 168.2
[M+CH3COO]- 265.10815 185.7
[M+Na-2H]- 227.06897 149.7
[M]+ 206.09375 148.1
[M]- 206.09485 148.1
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