CID 15624036

2-(pyrrolidin-3-yloxy)benzonitrile hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₂N₂O

SMILES

C1CNCC1OC2=CC=CC=C2C#N

InChI

InChI=1S/C11H12N2O/c12-7-9-3-1-2-4-11(9)14-10-5-6-13-8-10/h1-4,10,13H,5-6,8H2

InChIKey

VKMTWOYNRLOFJE-UHFFFAOYSA-N

Compound name

2-pyrrolidin-3-yloxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 188.09496 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]+	189.102236	141.5
[M+Na]+	211.084178	150.3
[M-H]-	187.087684	144.1
[M+NH4]+	206.128783	158.5
[M+K]+	227.058118	145.2
[M+H-H2O]+	171.092220	127.6
[M+HCOO]-	233.093161	158.7
[M+CH3COO]-	247.108811	152.3
[M+Na-2H]-	209.069626	145.2
[M]+	188.09441142	133.1
[M]-	188.09550858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe