CID 2724045

Diethyl 2-ethyl-2-(p-tolyl)malonate

Structural Information

Molecular Formula

C₁₆H₂₂O₄

SMILES

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

InChI

InChI=1S/C16H22O4/c1-5-16(14(17)19-6-2,15(18)20-7-3)13-10-8-12(4)9-11-13/h8-11H,5-7H2,1-4H3

InChIKey

WOSXEDMIPFISAA-UHFFFAOYSA-N

Compound name

diethyl 2-ethyl-2-(4-methylphenyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 278.1518 Da
Monoisotopic Mass: 3.6
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]+	279.159076	165.4
[M+Na]+	301.141018	171.3
[M-H]-	277.144524	168.7
[M+NH4]+	296.185623	181.7
[M+K]+	317.114958	170.2
[M+H-H2O]+	261.149060	159.1
[M+HCOO]-	323.150001	185.5
[M+CH3COO]-	337.165651	200.6
[M+Na-2H]-	299.126466	167.8
[M]+	278.15125142	170.9
[M]-	278.15234858	170.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe