CID 4091813

Ethyl 5-(4-methoxyphenyl)-5-oxovalerate

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

CCOC(=O)CCCC(=O)C1=CC=C(C=C1)OC

InChI

InChI=1S/C14H18O4/c1-3-18-14(16)6-4-5-13(15)11-7-9-12(17-2)10-8-11/h7-10H,3-6H2,1-2H3

InChIKey

QQANPCGBZMJMRR-UHFFFAOYSA-N

Compound name

ethyl 5-(4-methoxyphenyl)-5-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 250.12051 Da
Monoisotopic Mass: 2.1
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]+	251.127786	156.9
[M+Na]+	273.109728	163.1
[M-H]-	249.113234	160.1
[M+NH4]+	268.154333	174.0
[M+K]+	289.083668	161.9
[M+H-H2O]+	233.117770	150.2
[M+HCOO]-	295.118711	179.2
[M+CH3COO]-	309.134361	194.9
[M+Na-2H]-	271.095176	159.4
[M]+	250.11996142	162.1
[M]-	250.12105858	162.1

Literature stripe

literature stripe

Patent stripe

patents stripe