CID 74046

Diethyl bis(2-cyanoethyl)malonate

Structural Information

Molecular Formula

C₁₃H₁₈N₂O₄

SMILES

CCOC(=O)C(CCC#N)(CCC#N)C(=O)OCC

InChI

InChI=1S/C13H18N2O4/c1-3-18-11(16)13(7-5-9-14,8-6-10-15)12(17)19-4-2/h3-8H2,1-2H3

InChIKey

KAESGTBHXNCAHO-UHFFFAOYSA-N

Compound name

diethyl 2,2-bis(2-cyanoethyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 65
Patents: 266.12665 Da
Monoisotopic Mass: 0.8
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]+	267.13393	177.9
[M+Na]+	289.11587	183.2
[M+NH4]+	284.16047	176.3
[M+K]+	305.08981	174.8
[M-H]-	265.11937	164.8
[M+Na-2H]-	287.10132	173.8
[M]+	266.12610	173.4
[M]-	266.12720	173.4

Literature stripe

literature stripe

Patent stripe

patents stripe