CID 69090

Diethyl benzylmalonate

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

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

InChI

InChI=1S/C14H18O4/c1-3-17-13(15)12(14(16)18-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

InChIKey

ICZLTZWATFXDLP-UHFFFAOYSA-N

Compound name

diethyl 2-benzylpropanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 783
Patents: 250.12051 Da
Monoisotopic Mass: 2.8
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	158.1
[M+Na]+	273.109728	163.2
[M-H]-	249.113234	161.1
[M+NH4]+	268.154333	174.9
[M+K]+	289.083668	162.5
[M+H-H2O]+	233.117770	151.3
[M+HCOO]-	295.118711	179.4
[M+CH3COO]-	309.134361	193.9
[M+Na-2H]-	271.095176	160.0
[M]+	250.11996142	162.2
[M]-	250.12105858	162.2

Literature stripe

literature stripe

Patent stripe

patents stripe