CID 19755350

2-(pyrrolidin-3-yl)benzonitrile hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₂N₂

SMILES

C1CNCC1C2=CC=CC=C2C#N

InChI

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

InChIKey

RERCWRSBTQQTGT-UHFFFAOYSA-N

Compound name

2-pyrrolidin-3-ylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
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	139.2
[M+Na]+	195.08927	148.1
[M-H]-	171.09277	141.8
[M+NH4]+	190.13387	156.9
[M+K]+	211.06321	142.5
[M+H-H2O]+	155.09731	125.5
[M+HCOO]-	217.09825	156.3
[M+CH3COO]-	231.11390	150.2
[M+Na-2H]-	193.07472	142.9
[M]+	172.09950	129.5
[M]-	172.10060	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe