CID 13016598

Benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₇NO₃

SMILES

C1CN(CCC12CO2)C(=O)OCC3=CC=CC=C3

InChI

InChI=1S/C14H17NO3/c16-13(17-10-12-4-2-1-3-5-12)15-8-6-14(7-9-15)11-18-14/h1-5H,6-11H2

InChIKey

FDDADAAYFIUZLX-UHFFFAOYSA-N

Compound name

benzyl 1-oxa-6-azaspiro[2.5]octane-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 189
Patents: 247.12085 Da
Monoisotopic Mass: 1.6
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]+	248.128126	160.1
[M+Na]+	270.110068	167.2
[M-H]-	246.113574	168.0
[M+NH4]+	265.154673	171.7
[M+K]+	286.084008	166.6
[M+H-H2O]+	230.118110	151.9
[M+HCOO]-	292.119051	177.9
[M+CH3COO]-	306.134701	191.9
[M+Na-2H]-	268.095516	166.2
[M]+	247.12030142	161.0
[M]-	247.12139858	161.0

Literature stripe

literature stripe

Patent stripe

patents stripe