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]+ 235.13288 153.7
[M+Na]+ 257.11482 159.7
[M-H]- 233.11832 157.0
[M+NH4]+ 252.15942 171.5
[M+K]+ 273.08876 158.5
[M+H-H2O]+ 217.12286 147.4
[M+HCOO]- 279.12380 174.7
[M+CH3COO]- 293.13945 193.8
[M+Na-2H]- 255.10027 154.9
[M]+ 234.12505 156.8
[M]- 234.12615 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.