CID 16036407

335620-97-8

Structural Information

Molecular Formula

C₁₃H₁₈N₂O

SMILES

C1C2CN(CC(O2)CN1)CC3=CC=CC=C3

InChI

InChI=1S/C13H18N2O/c1-2-4-11(5-3-1)8-15-9-12-6-14-7-13(10-15)16-12/h1-5,12-14H,6-10H2

InChIKey

SLFJZMKCBPIOSE-UHFFFAOYSA-N

Compound name

3-benzyl-9-oxa-3,7-diazabicyclo[3.3.1]nonane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 197
Patents: 218.1419 Da
Monoisotopic Mass: 0.9
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]+	219.14918	149.5
[M+Na]+	241.13112	153.8
[M-H]-	217.13462	150.6
[M+NH4]+	236.17572	164.2
[M+K]+	257.10506	150.5
[M+H-H2O]+	201.13916	140.6
[M+HCOO]-	263.14010	161.7
[M+CH3COO]-	277.15575	159.2
[M+Na-2H]-	239.11657	156.6
[M]+	218.14135	143.3
[M]-	218.14245	143.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe