CID 53417282

3-(pyrrolidin-3-yl)benzonitrile hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₂N₂

SMILES

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

InChI

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

InChIKey

FIFIRDVVBJXPNB-UHFFFAOYSA-N

Compound name

3-pyrrolidin-3-ylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
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]+	173.107326	139.2
[M+Na]+	195.089268	148.1
[M-H]-	171.092774	141.8
[M+NH4]+	190.133873	156.9
[M+K]+	211.063208	142.5
[M+H-H2O]+	155.097310	125.5
[M+HCOO]-	217.098251	156.3
[M+CH3COO]-	231.113901	150.2
[M+Na-2H]-	193.074716	142.9
[M]+	172.09950142	129.5
[M]-	172.10059858	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe