CID 22181493

Pyrrolidine-3-carbonitrile

Structural Information

Molecular Formula

C₅H₈N₂

SMILES

C1CNCC1C#N

InChI

InChI=1S/C5H8N2/c6-3-5-1-2-7-4-5/h5,7H,1-2,4H2

InChIKey

DATJETPTDKFEEF-UHFFFAOYSA-N

Compound name

pyrrolidine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1286
Patents: 96.06875 Da
Monoisotopic Mass: -0.3
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]+	97.076026	117.8
[M+Na]+	119.057968	126.5
[M-H]-	95.061474	118.2
[M+NH4]+	114.102573	138.3
[M+K]+	135.031908	124.2
[M+H-H2O]+	79.066010	105.4
[M+HCOO]-	141.066951	135.3
[M+CH3COO]-	155.082601	175.6
[M+Na-2H]-	117.043416	123.3
[M]+	96.06820142	108.2
[M]-	96.06929858	108.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe