CID 12442578

Methyl 2-methyl-3-oxo-4-phenylbutanoate

Structural Information

Molecular Formula
C12H14O3
SMILES
CC(C(=O)CC1=CC=CC=C1)C(=O)OC
InChI
InChI=1S/C12H14O3/c1-9(12(14)15-2)11(13)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKey
INPKOMXDGYJZDT-UHFFFAOYSA-N
Compound name
methyl 2-methyl-3-oxo-4-phenylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.0943 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 145.4
[M+Na]+ 229.08352 151.3
[M-H]- 205.08702 148.8
[M+NH4]+ 224.12812 164.0
[M+K]+ 245.05746 150.5
[M+H-H2O]+ 189.09156 139.2
[M+HCOO]- 251.09250 167.1
[M+CH3COO]- 265.10815 186.6
[M+Na-2H]- 227.06897 148.3
[M]+ 206.09375 147.4
[M]- 206.09485 147.4
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.