CID 3329123

2-benzyl-2-methyl-malonic acid diethyl ester

Structural Information

Molecular Formula

C₁₅H₂₀O₄

SMILES

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

InChI

InChI=1S/C15H20O4/c1-4-18-13(16)15(3,14(17)19-5-2)11-12-9-7-6-8-10-12/h6-10H,4-5,11H2,1-3H3

InChIKey

XVKFESUTLASBKM-UHFFFAOYSA-N

Compound name

diethyl 2-benzyl-2-methylpropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 264.13617 Da
Monoisotopic Mass: 3.2
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]+	265.143446	161.9
[M+Na]+	287.125388	167.2
[M-H]-	263.128894	164.9
[M+NH4]+	282.169993	178.4
[M+K]+	303.099328	166.3
[M+H-H2O]+	247.133430	155.5
[M+HCOO]-	309.134371	182.3
[M+CH3COO]-	323.150021	196.4
[M+Na-2H]-	285.110836	165.4
[M]+	264.13562142	166.5
[M]-	264.13671858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe