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]+ 231.112806 151.5
[M+Na]+ 253.094748 159.0
[M-H]- 229.098254 153.3
[M+NH4]+ 248.139353 169.5
[M+K]+ 269.068688 154.2
[M+H-H2O]+ 213.102790 144.0
[M+HCOO]- 275.103731 167.5
[M+CH3COO]- 289.119381 162.6
[M+Na-2H]- 251.080196 154.8
[M]+ 230.10498142 147.9
[M]- 230.10607858 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.