CID 4961271

10282-30-1

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: 135
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	137.8
[M+Na]+	195.08927	147.1
[M-H]-	171.09277	141.6
[M+NH4]+	190.13387	156.1
[M+K]+	211.06321	142.2
[M+H-H2O]+	155.09731	123.8
[M+HCOO]-	217.09825	156.2
[M+CH3COO]-	231.11390	149.4
[M+Na-2H]-	193.07472	141.9
[M]+	172.09950	129.8
[M]-	172.10060	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe