CID 22235596

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

Structural Information

Molecular Formula
C13H13NO3
SMILES
C1CC2C(=O)OC(=O)C1N2CC3=CC=CC=C3
InChI
InChI=1S/C13H13NO3/c15-12-10-6-7-11(13(16)17-12)14(10)8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
InChIKey
QVUSNGSHWVVBAH-UHFFFAOYSA-N
Compound name
8-benzyl-3-oxa-8-azabicyclo[3.2.1]octane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

231.08954 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.09682 148.6
[M+Na]+ 254.07876 156.5
[M-H]- 230.08226 153.9
[M+NH4]+ 249.12336 167.3
[M+K]+ 270.05270 154.3
[M+H-H2O]+ 214.08680 141.9
[M+HCOO]- 276.08774 166.7
[M+CH3COO]- 290.10339 161.2
[M+Na-2H]- 252.06421 153.3
[M]+ 231.08899 148.3
[M]- 231.09009 148.3
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