CID 4401850

1,4-diazabicyclo[3.2.2]nonan-3-one

Structural Information

Molecular Formula
C7H12N2O
SMILES
C1CN2CCC1NC(=O)C2
InChI
InChI=1S/C7H12N2O/c10-7-5-9-3-1-6(8-7)2-4-9/h6H,1-5H2,(H,8,10)
InChIKey
VCIKVHACZDLJCT-UHFFFAOYSA-N
Compound name
1,4-diazabicyclo[3.2.2]nonan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

266
Patents

140.09496 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.102236 135.6
[M+Na]+ 163.084178 144.0
[M-H]- 139.087684 134.2
[M+NH4]+ 158.128783 155.8
[M+K]+ 179.058118 141.2
[M+H-H2O]+ 123.092220 134.6
[M+HCOO]- 185.093161 145.5
[M+CH3COO]- 199.108811 145.7
[M+Na-2H]- 161.069626 146.5
[M]+ 140.09441142 132.6
[M]- 140.09550858 132.6
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