CID 73816

Ns00024735

Structural Information

Molecular Formula

C₁₉H₂₁NO₄

SMILES

CCOC(=O)C(CC1=CC=CC=N1)(C2=CC=CC=C2)C(=O)OCC

InChI

InChI=1S/C19H21NO4/c1-3-23-17(21)19(18(22)24-4-2,15-10-6-5-7-11-15)14-16-12-8-9-13-20-16/h5-13H,3-4,14H2,1-2H3

InChIKey

BTSHMBVLCCJQGF-UHFFFAOYSA-N

Compound name

diethyl 2-phenyl-2-(pyridin-2-ylmethyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 327.14706 Da
Monoisotopic Mass: 3.3
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]+	328.154336	178.3
[M+Na]+	350.136278	182.8
[M-H]-	326.139784	182.8
[M+NH4]+	345.180883	190.1
[M+K]+	366.110218	180.3
[M+H-H2O]+	310.144320	169.1
[M+HCOO]-	372.145261	197.2
[M+CH3COO]-	386.160911	206.7
[M+Na-2H]-	348.121726	182.3
[M]+	327.14651142	181.9
[M]-	327.14760858	181.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.