CID 24690627

887593-76-2

Structural Information

Molecular Formula

C₁₃H₁₆N₂O

SMILES

C1CN(CCC1O)CC2=CC=CC=C2C#N

InChI

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

InChIKey

COPODFLYJNEAKS-UHFFFAOYSA-N

Compound name

2-[(4-hydroxypiperidin-1-yl)methyl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 216.12627 Da
Monoisotopic Mass: 1.3
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	148.8
[M+Na]+	239.11549	156.8
[M-H]-	215.11899	151.2
[M+NH4]+	234.16009	163.4
[M+K]+	255.08943	151.4
[M+H-H2O]+	199.12353	134.9
[M+HCOO]-	261.12447	163.5
[M+CH3COO]-	275.14012	197.3
[M+Na-2H]-	237.10094	152.4
[M]+	216.12572	139.4
[M]-	216.12682	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe