CID 76729

Diethyl (2-pyridylmethyl)malonate

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

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

InChI

InChI=1S/C13H17NO4/c1-3-17-12(15)11(13(16)18-4-2)9-10-7-5-6-8-14-10/h5-8,11H,3-4,9H2,1-2H3

InChIKey

CHNRGKPWYUVJEW-UHFFFAOYSA-N

Compound name

diethyl 2-(pyridin-2-ylmethyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 251.11575 Da
Monoisotopic Mass: 1.8
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]+	252.123026	157.3
[M+Na]+	274.104968	162.7
[M-H]-	250.108474	158.9
[M+NH4]+	269.149573	172.7
[M+K]+	290.078908	162.1
[M+H-H2O]+	234.113010	149.6
[M+HCOO]-	296.113951	177.6
[M+CH3COO]-	310.129601	193.6
[M+Na-2H]-	272.090416	159.8
[M]+	251.11520142	161.5
[M]-	251.11629858	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe