CID 2756787

1-boc-3-cyanopyrrolidine

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₂

SMILES

CC(C)(C)OC(=O)N1CCC(C1)C#N

InChI

InChI=1S/C10H16N2O2/c1-10(2,3)14-9(13)12-5-4-8(6-11)7-12/h8H,4-5,7H2,1-3H3

InChIKey

VDDMCMFPUSCJNA-UHFFFAOYSA-N

Compound name

tert-butyl 3-cyanopyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 299
Patents: 196.12119 Da
Monoisotopic Mass: 1.0
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]+	197.12847	145.6
[M+Na]+	219.11041	153.8
[M-H]-	195.11391	147.3
[M+NH4]+	214.15501	163.5
[M+K]+	235.08435	152.6
[M+H-H2O]+	179.11845	133.0
[M+HCOO]-	241.11939	161.2
[M+CH3COO]-	255.13504	194.6
[M+Na-2H]-	217.09586	147.9
[M]+	196.12064	140.3
[M]-	196.12174	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe