CID 3020254

4-(3-oxobutyl)phenyl isobutyrate

Structural Information

Molecular Formula
C14H18O3
SMILES
CC(C)C(=O)OC1=CC=C(C=C1)CCC(=O)C
InChI
InChI=1S/C14H18O3/c1-10(2)14(16)17-13-8-6-12(7-9-13)5-4-11(3)15/h6-10H,4-5H2,1-3H3
InChIKey
VEABESDNQUAXFH-UHFFFAOYSA-N
Compound name
[4-(3-oxobutyl)phenyl] 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.1256 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 153.7
[M+Na]+ 257.114818 159.7
[M-H]- 233.118324 157.0
[M+NH4]+ 252.159423 171.5
[M+K]+ 273.088758 158.5
[M+H-H2O]+ 217.122860 147.4
[M+HCOO]- 279.123801 174.7
[M+CH3COO]- 293.139451 193.8
[M+Na-2H]- 255.100266 154.9
[M]+ 234.12505142 156.8
[M]- 234.12614858 156.8
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.