CID 44828669

885069-22-7

Structural Information

Molecular Formula

C₁₄H₁₆N₂O₂

SMILES

C1CC(CN(C1)C(=O)OCC2=CC=CC=C2)C#N

InChI

InChI=1S/C14H16N2O2/c15-9-13-7-4-8-16(10-13)14(17)18-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-8,10-11H2

InChIKey

GTUBNUQWSDFBEE-UHFFFAOYSA-N

Compound name

benzyl 3-cyanopiperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 244.12119 Da
Monoisotopic Mass: 1.8
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]+	245.12847	155.7
[M+Na]+	267.11041	162.7
[M-H]-	243.11391	158.8
[M+NH4]+	262.15501	169.4
[M+K]+	283.08435	158.2
[M+H-H2O]+	227.11845	140.9
[M+HCOO]-	289.11939	170.8
[M+CH3COO]-	303.13504	202.0
[M+Na-2H]-	265.09586	158.6
[M]+	244.12064	147.7
[M]-	244.12174	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe