CID 53484443

8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione

Structural Information

Molecular Formula
C13H14N2O2
SMILES
C1CC2C(=O)NC(=O)C1N2CC3=CC=CC=C3
InChI
InChI=1S/C13H14N2O2/c16-12-10-6-7-11(13(17)14-12)15(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,14,16,17)
InChIKey
ZGVXGJXYJSNHAQ-UHFFFAOYSA-N
Compound name
8-benzyl-3,8-diazabicyclo[3.2.1]octane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.10553 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.11281 151.5
[M+Na]+ 253.09475 159.0
[M-H]- 229.09825 153.3
[M+NH4]+ 248.13935 169.5
[M+K]+ 269.06869 154.2
[M+H-H2O]+ 213.10279 144.0
[M+HCOO]- 275.10373 167.5
[M+CH3COO]- 289.11938 162.6
[M+Na-2H]- 251.08020 154.8
[M]+ 230.10498 147.9
[M]- 230.10608 147.9
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

No patent data available for this compound.