CID 2760261

Methyl 3-oxo-4-phenylbutanoate

Structural Information

Molecular Formula
C11H12O3
SMILES
COC(=O)CC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C11H12O3/c1-14-11(13)8-10(12)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKey
DTMSEOVTDVSPDO-UHFFFAOYSA-N
Compound name
methyl 3-oxo-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

165
Patents

192.07864 Da
Monoisotopic Mass

1.6
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.