CID 4961271

4-(pyrrolidin-1-yl)benzonitrile

Structural Information

Molecular Formula

C₁₁H₁₂N₂

SMILES

C1CCN(C1)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C11H12N2/c12-9-10-3-5-11(6-4-10)13-7-1-2-8-13/h3-6H,1-2,7-8H2

InChIKey

ZNMSYUCZLWETII-UHFFFAOYSA-N

Compound name

4-pyrrolidin-1-ylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 131
Patents: 172.10005 Da
Monoisotopic Mass: 3.3
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]+	173.10733	141.3
[M+Na]+	195.08927	153.3
[M+NH4]+	190.13387	147.1
[M+K]+	211.06321	144.4
[M-H]-	171.09277	137.4
[M+Na-2H]-	193.07472	146.2
[M]+	172.09950	141.0
[M]-	172.10060	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe