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]+ 235.13288 152.7
[M+Na]+ 257.11482 159.6
[M-H]- 233.11832 156.5
[M+NH4]+ 252.15942 170.9
[M+K]+ 273.08876 158.4
[M+H-H2O]+ 217.12286 147.1
[M+HCOO]- 279.12380 173.3
[M+CH3COO]- 293.13945 192.5
[M+Na-2H]- 255.10027 156.1
[M]+ 234.12505 156.0
[M]- 234.12615 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.