CID 47003605

3-benzyl-3-azabicyclo[3.1.1]heptan-6-one

Structural Information

Molecular Formula
C13H15NO
SMILES
C1C2CN(CC1C2=O)CC3=CC=CC=C3
InChI
InChI=1S/C13H15NO/c15-13-11-6-12(13)9-14(8-11)7-10-4-2-1-3-5-10/h1-5,11-12H,6-9H2
InChIKey
DXLWDHDUFRJNJZ-UHFFFAOYSA-N
Compound name
3-benzyl-3-azabicyclo[3.1.1]heptan-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

57
Patents

201.11537 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.12265 147.0
[M+Na]+ 224.10459 152.2
[M-H]- 200.10809 147.7
[M+NH4]+ 219.14919 162.6
[M+K]+ 240.07853 152.1
[M+H-H2O]+ 184.11263 135.8
[M+HCOO]- 246.11357 160.2
[M+CH3COO]- 260.12922 157.7
[M+Na-2H]- 222.09004 156.7
[M]+ 201.11482 157.1
[M]- 201.11592 157.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe