CID 4385248

Methyl 1-benzylazetidine-2-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

COC(=O)C1CCN1CC2=CC=CC=C2

InChI

InChI=1S/C12H15NO2/c1-15-12(14)11-7-8-13(11)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3

InChIKey

CTFFWKWHYDAMKP-UHFFFAOYSA-N

Compound name

methyl 1-benzylazetidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 57
Patents: 205.11028 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]+	206.11756	142.8
[M+Na]+	228.09950	148.2
[M-H]-	204.10300	147.6
[M+NH4]+	223.14410	153.9
[M+K]+	244.07344	149.6
[M+H-H2O]+	188.10754	130.2
[M+HCOO]-	250.10848	162.9
[M+CH3COO]-	264.12413	188.9
[M+Na-2H]-	226.08495	147.2
[M]+	205.10973	151.8
[M]-	205.11083	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe