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

251
Patents

140.09496 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 141.10224 135.6
[M+Na]+ 163.08418 144.0
[M-H]- 139.08768 134.2
[M+NH4]+ 158.12878 155.8
[M+K]+ 179.05812 141.2
[M+H-H2O]+ 123.09222 134.6
[M+HCOO]- 185.09316 145.5
[M+CH3COO]- 199.10881 145.7
[M+Na-2H]- 161.06963 146.5
[M]+ 140.09441 132.6
[M]- 140.09551 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