CID 3054622

71547-87-0

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CCC(C)(C(=O)OCC)OC1=CC=C(C=C1)C

InChI

InChI=1S/C14H20O3/c1-5-14(4,13(15)16-6-2)17-12-9-7-11(3)8-10-12/h7-10H,5-6H2,1-4H3

InChIKey

LEZVPMAXRLHXMU-UHFFFAOYSA-N

Compound name

ethyl 2-methyl-2-(4-methylphenoxy)butanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 236.14125 Da
Monoisotopic Mass: 3.7
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]+	237.14853	154.8
[M+Na]+	259.13047	161.5
[M-H]-	235.13397	158.3
[M+NH4]+	254.17507	172.9
[M+K]+	275.10441	160.4
[M+H-H2O]+	219.13851	148.9
[M+HCOO]-	281.13945	176.1
[M+CH3COO]-	295.15510	193.2
[M+Na-2H]-	257.11592	159.3
[M]+	236.14070	159.5
[M]-	236.14180	159.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe