CID 19170890

4-propanoylphenyl 2,2-dimethylpropanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.1256 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.132876 152.7
[M+Na]+ 257.114818 159.6
[M-H]- 233.118324 156.5
[M+NH4]+ 252.159423 170.9
[M+K]+ 273.088758 158.4
[M+H-H2O]+ 217.122860 147.1
[M+HCOO]- 279.123801 173.3
[M+CH3COO]- 293.139451 192.5
[M+Na-2H]- 255.100266 156.1
[M]+ 234.12505142 156.0
[M]- 234.12614858 156.0
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.