CID 80451

Ethyl 4-oxo-4-phenylbutanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

143
Patents

206.0943 Da
Monoisotopic Mass

2.0
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.