CID 84082089

2241129-79-1

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

COC(=O)C(C1CNC1)C2=CC=CC=C2

InChI

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

InChIKey

UCVCYRMAFCPAGF-UHFFFAOYSA-N

Compound name

methyl 2-(azetidin-3-yl)-2-phenylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 205.11028 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]+	206.117556	145.7
[M+Na]+	228.099498	149.4
[M-H]-	204.103004	148.8
[M+NH4]+	223.144103	155.6
[M+K]+	244.073438	150.4
[M+H-H2O]+	188.107540	133.0
[M+HCOO]-	250.108481	163.3
[M+CH3COO]-	264.124131	186.1
[M+Na-2H]-	226.084946	148.9
[M]+	205.10973142	151.8
[M]-	205.11082858	151.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.