CID 10490780

176519-53-2

Structural Information

Molecular Formula

C₁₅H₂₀O₃

SMILES

CCOC(=O)C(C(C)C)C(=O)CC1=CC=CC=C1

InChI

InChI=1S/C15H20O3/c1-4-18-15(17)14(11(2)3)13(16)10-12-8-6-5-7-9-12/h5-9,11,14H,4,10H2,1-3H3

InChIKey

GLMIDTBEENEUNW-UHFFFAOYSA-N

Compound name

ethyl 3-oxo-4-phenyl-2-propan-2-ylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 248.14125 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	249.148526	159.3
[M+Na]+	271.130468	163.8
[M-H]-	247.133974	162.2
[M+NH4]+	266.175073	176.2
[M+K]+	287.104408	162.7
[M+H-H2O]+	231.138510	152.7
[M+HCOO]-	293.139451	179.0
[M+CH3COO]-	307.155101	196.5
[M+Na-2H]-	269.115916	159.4
[M]+	248.14070142	161.8
[M]-	248.14179858	161.8

Literature stripe

literature stripe

Patent stripe

patents stripe