CID 57241450

Benzyl azetidine-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₃NO₂

SMILES

C1CN(C1)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C11H13NO2/c13-11(12-7-4-8-12)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9H2

InChIKey

WXOQIRHYGZFGBS-UHFFFAOYSA-N

Compound name

benzyl azetidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 173
Patents: 191.09464 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]+	192.101916	138.0
[M+Na]+	214.083858	143.1
[M-H]-	190.087364	142.7
[M+NH4]+	209.128463	149.5
[M+K]+	230.057798	144.7
[M+H-H2O]+	174.091900	125.5
[M+HCOO]-	236.092841	158.6
[M+CH3COO]-	250.108491	184.2
[M+Na-2H]-	212.069306	143.8
[M]+	191.09409142	146.3
[M]-	191.09518858	146.3

Literature stripe

literature stripe

Patent stripe

patents stripe