CID 10725530

Ethyl 2,3-dicyanopropionate

Structural Information

Molecular Formula

C₇H₈N₂O₂

SMILES

CCOC(=O)C(CC#N)C#N

InChI

InChI=1S/C7H8N2O2/c1-2-11-7(10)6(5-9)3-4-8/h6H,2-3H2,1H3

InChIKey

NPZOLWMDTPEVEI-UHFFFAOYSA-N

Compound name

ethyl 2,3-dicyanopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 213
Patents: 152.05858 Da
Monoisotopic Mass: 0.1
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]+	153.06586	142.7
[M+Na]+	175.04780	151.3
[M-H]-	151.05130	145.0
[M+NH4]+	170.09240	156.6
[M+K]+	191.02174	151.0
[M+H-H2O]+	135.05584	128.4
[M+HCOO]-	197.05678	154.9
[M+CH3COO]-	211.07243	211.3
[M+Na-2H]-	173.03325	144.7
[M]+	152.05803	136.3
[M]-	152.05913	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe