CID 117743

1-pyrrolidinepropanenitrile

Structural Information

Molecular Formula

C₇H₁₂N₂

SMILES

C1CCN(C1)CCC#N

InChI

InChI=1S/C7H12N2/c8-4-3-7-9-5-1-2-6-9/h1-3,5-7H2

InChIKey

PDVYZQGNSCSKPG-UHFFFAOYSA-N

Compound name

3-pyrrolidin-1-ylpropanenitrile

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 799
Patents: 124.10005 Da
Monoisotopic Mass: 0.4
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]+	125.107326	124.1
[M+Na]+	147.089268	132.4
[M-H]-	123.092774	125.3
[M+NH4]+	142.133873	144.2
[M+K]+	163.063208	130.4
[M+H-H2O]+	107.097310	111.1
[M+HCOO]-	169.098251	142.4
[M+CH3COO]-	183.113901	183.6
[M+Na-2H]-	145.074716	129.1
[M]+	124.09950142	116.9
[M]-	124.10059858	116.9

Literature stripe

literature stripe

Patent stripe

patents stripe