CID 84272

1-(cyanoacetyl)pyrrolidine

Structural Information

Molecular Formula

C₇H₁₀N₂O

SMILES

C1CCN(C1)C(=O)CC#N

InChI

InChI=1S/C7H10N2O/c8-4-3-7(10)9-5-1-2-6-9/h1-3,5-6H2

InChIKey

VEUDVNNBYYRZBV-UHFFFAOYSA-N

Compound name

3-oxo-3-pyrrolidin-1-ylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 86
Patents: 138.07932 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]+	139.086596	128.3
[M+Na]+	161.068538	136.6
[M-H]-	137.072044	129.7
[M+NH4]+	156.113143	147.9
[M+K]+	177.042478	134.9
[M+H-H2O]+	121.076580	115.3
[M+HCOO]-	183.077521	146.1
[M+CH3COO]-	197.093171	184.6
[M+Na-2H]-	159.053986	132.1
[M]+	138.07877142	121.0
[M]-	138.07986858	121.0

Literature stripe

literature stripe

Patent stripe

patents stripe