CID 53404244

4-(pyrrolidin-3-yl)benzonitrile hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₂N₂

SMILES

C1CNCC1C2=CC=C(C=C2)C#N

InChI

InChI=1S/C11H12N2/c12-7-9-1-3-10(4-2-9)11-5-6-13-8-11/h1-4,11,13H,5-6,8H2

InChIKey

BHNNXQXXZAYRIC-UHFFFAOYSA-N

Compound name

4-pyrrolidin-3-ylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 172.10005 Da
Monoisotopic Mass: 1.4
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]+	173.10733	141.8
[M+Na]+	195.08927	153.3
[M+NH4]+	190.13387	147.3
[M+K]+	211.06321	144.7
[M-H]-	171.09277	137.5
[M+Na-2H]-	193.07472	146.2
[M]+	172.09950	141.3
[M]-	172.10060	141.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe