CID 419533

1171506-89-0

Structural Information

Molecular Formula

C₁₆H₂₄N₂

SMILES

C1CNCCC12CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C16H24N2/c1-2-4-15(5-3-1)14-18-12-8-16(9-13-18)6-10-17-11-7-16/h1-5,17H,6-14H2

InChIKey

DKRVXLMWXJFVEJ-UHFFFAOYSA-N

Compound name

3-benzyl-3,9-diazaspiro[5.5]undecane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 70
Patents: 244.19395 Da
Monoisotopic Mass: 2.4
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]+	245.20123	161.7
[M+Na]+	267.18317	163.8
[M-H]-	243.18667	164.0
[M+NH4]+	262.22777	176.7
[M+K]+	283.15711	158.6
[M+H-H2O]+	227.19121	151.5
[M+HCOO]-	289.19215	173.8
[M+CH3COO]-	303.20780	169.8
[M+Na-2H]-	265.16862	165.8
[M]+	244.19340	150.2
[M]-	244.19450	150.2

Literature stripe

literature stripe

Patent stripe

patents stripe