CID 59541072

3-bromo-5-(pyrrolidin-1-yl)benzonitrile

Structural Information

Molecular Formula

C₁₁H₁₁BrN₂

SMILES

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

InChI

InChI=1S/C11H11BrN2/c12-10-5-9(8-13)6-11(7-10)14-3-1-2-4-14/h5-7H,1-4H2

InChIKey

ZQXHUVROIPCLPL-UHFFFAOYSA-N

Compound name

3-bromo-5-pyrrolidin-1-ylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 250.01056 Da
Monoisotopic Mass: 2.9
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]+	251.01784	153.2
[M+Na]+	272.99978	156.8
[M+NH4]+	268.04438	155.8
[M+K]+	288.97372	153.7
[M-H]-	249.00328	148.7
[M+Na-2H]-	270.98523	154.7
[M]+	250.01001	150.7
[M]-	250.01111	150.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe