CID 71306095

1350475-49-8

Structural Information

Molecular Formula

C₁₃H₁₆N₂O

SMILES

C1CN(CC1(CO)C#N)CC2=CC=CC=C2

InChI

InChI=1S/C13H16N2O/c14-9-13(11-16)6-7-15(10-13)8-12-4-2-1-3-5-12/h1-5,16H,6-8,10-11H2

InChIKey

QRYMNVQUHVGPCK-UHFFFAOYSA-N

Compound name

1-benzyl-3-(hydroxymethyl)pyrrolidine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 216.12627 Da
Monoisotopic Mass: 0.8
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]+	217.13355	150.1
[M+Na]+	239.11549	161.0
[M+NH4]+	234.16009	156.1
[M+K]+	255.08943	151.1
[M-H]-	215.11899	145.2
[M+Na-2H]-	237.10094	155.1
[M]+	216.12572	149.5
[M]-	216.12682	149.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe