CID 79841

Diethyl 2-(benzyloxy)-2-methylmalonate

Structural Information

Molecular Formula

C₁₅H₂₀O₅

SMILES

CCOC(=O)C(C)(C(=O)OCC)OCC1=CC=CC=C1

InChI

InChI=1S/C15H20O5/c1-4-18-13(16)15(3,14(17)19-5-2)20-11-12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3

InChIKey

AYFIAOGBVMPSAE-UHFFFAOYSA-N

Compound name

diethyl 2-methyl-2-phenylmethoxypropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 280.13107 Da
Monoisotopic Mass: 2.5
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]+	281.138346	164.7
[M+Na]+	303.120288	169.9
[M-H]-	279.123794	167.7
[M+NH4]+	298.164893	180.4
[M+K]+	319.094228	169.6
[M+H-H2O]+	263.128330	158.1
[M+HCOO]-	325.129271	185.3
[M+CH3COO]-	339.144921	198.4
[M+Na-2H]-	301.105736	168.4
[M]+	280.13052142	170.8
[M]-	280.13161858	170.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe