CID 726449

8-benzyl-1,4-dioxa-8-azaspiro[4.5]decane

Structural Information

Molecular Formula

C₁₄H₁₉NO₂

SMILES

C1CN(CCC12OCCO2)CC3=CC=CC=C3

InChI

InChI=1S/C14H19NO2/c1-2-4-13(5-3-1)12-15-8-6-14(7-9-15)16-10-11-17-14/h1-5H,6-12H2

InChIKey

AOAMQMAEEUONRT-UHFFFAOYSA-N

Compound name

8-benzyl-1,4-dioxa-8-azaspiro[4.5]decane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 42
Patents: 233.14159 Da
Monoisotopic Mass: 1.7
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]+	234.148866	153.0
[M+Na]+	256.130808	157.6
[M-H]-	232.134314	160.4
[M+NH4]+	251.175413	170.0
[M+K]+	272.104748	157.1
[M+H-H2O]+	216.138850	145.1
[M+HCOO]-	278.139791	169.6
[M+CH3COO]-	292.155441	164.4
[M+Na-2H]-	254.116256	158.4
[M]+	233.14104142	148.6
[M]-	233.14213858	148.6

Literature stripe

literature stripe

Patent stripe

patents stripe