CID 119056831

Tert-butyl 4-oxo-5-phenylpentanoate

Structural Information

Molecular Formula
C15H20O3
SMILES
CC(C)(C)OC(=O)CCC(=O)CC1=CC=CC=C1
InChI
InChI=1S/C15H20O3/c1-15(2,3)18-14(17)10-9-13(16)11-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKey
GSNPCIQEMIVIJG-UHFFFAOYSA-N
Compound name
tert-butyl 4-oxo-5-phenylpentanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.14125 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.14853 158.8
[M+Na]+ 271.13047 164.2
[M-H]- 247.13397 161.9
[M+NH4]+ 266.17507 176.0
[M+K]+ 287.10441 162.7
[M+H-H2O]+ 231.13851 152.6
[M+HCOO]- 293.13945 179.0
[M+CH3COO]- 307.15510 194.3
[M+Na-2H]- 269.11592 162.2
[M]+ 248.14070 162.0
[M]- 248.14180 162.0
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.