CID 87005

17216-62-5

Structural Information

Molecular Formula

C₁₀H₁₅NO₄

SMILES

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

InChI

InChI=1S/C10H15NO4/c1-3-14-9(12)8(6-5-7-11)10(13)15-4-2/h8H,3-6H2,1-2H3

InChIKey

YJJLOESDBPRZIP-UHFFFAOYSA-N

Compound name

diethyl 2-(2-cyanoethyl)propanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 226
Patents: 213.10011 Da
Monoisotopic Mass: 1.0
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]+	214.107386	145.4
[M+Na]+	236.089328	152.8
[M-H]-	212.092834	145.8
[M+NH4]+	231.133933	162.2
[M+K]+	252.063268	153.3
[M+H-H2O]+	196.097370	133.5
[M+HCOO]-	258.098311	163.2
[M+CH3COO]-	272.113961	199.4
[M+Na-2H]-	234.074776	147.1
[M]+	213.09956142	145.1
[M]-	213.10065858	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe