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

214
Patents

218.1419 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.149176 149.5
[M+Na]+ 241.131118 153.8
[M-H]- 217.134624 150.6
[M+NH4]+ 236.175723 164.2
[M+K]+ 257.105058 150.5
[M+H-H2O]+ 201.139160 140.6
[M+HCOO]- 263.140101 161.7
[M+CH3COO]- 277.155751 159.2
[M+Na-2H]- 239.116566 156.6
[M]+ 218.14135142 143.3
[M]- 218.14244858 143.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe