CID 145745

9-azabicyclo[3.3.1]nonan-3-one

Structural Information

Molecular Formula
C8H13NO
SMILES
C1CC2CC(=O)CC(C1)N2
InChI
InChI=1S/C8H13NO/c10-8-4-6-2-1-3-7(5-8)9-6/h6-7,9H,1-5H2
InChIKey
JIYPUEZSSJAXBO-UHFFFAOYSA-N
Compound name
9-azabicyclo[3.3.1]nonan-3-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

193
Patents

139.09972 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 128.7
[M+Na]+ 162.088938 134.0
[M-H]- 138.092444 128.0
[M+NH4]+ 157.133543 149.8
[M+K]+ 178.062878 131.5
[M+H-H2O]+ 122.096980 123.1
[M+HCOO]- 184.097921 143.7
[M+CH3COO]- 198.113571 171.0
[M+Na-2H]- 160.074386 135.5
[M]+ 139.09917142 121.6
[M]- 139.10026858 121.6
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