CID 2757310

101498-88-8

Structural Information

Molecular Formula
C15H20O3
SMILES
CCOC(=O)CC(=O)C1=CC=C(C=C1)C(C)(C)C
InChI
InChI=1S/C15H20O3/c1-5-18-14(17)10-13(16)11-6-8-12(9-7-11)15(2,3)4/h6-9H,5,10H2,1-4H3
InChIKey
AEGOOHDAUMBYHG-UHFFFAOYSA-N
Compound name
ethyl 3-(4-tert-butylphenyl)-3-oxopropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

84
Patents

248.14125 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.148526 157.5
[M+Na]+ 271.130468 163.9
[M-H]- 247.133974 161.0
[M+NH4]+ 266.175073 175.1
[M+K]+ 287.104408 162.5
[M+H-H2O]+ 231.138510 151.7
[M+HCOO]- 293.139451 177.7
[M+CH3COO]- 307.155101 195.5
[M+Na-2H]- 269.115916 160.4
[M]+ 248.14070142 161.1
[M]- 248.14179858 161.1
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

patents stripe