CID 93679

Diethyl (3-pyridylmethyl)malonate

Structural Information

Molecular Formula

C₁₃H₁₇NO₄

SMILES

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

InChI

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

InChIKey

GBCNXGKAGMMHMV-UHFFFAOYSA-N

Compound name

diethyl 2-(pyridin-3-ylmethyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
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