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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	232.096816	148.6
[M+Na]+	254.078758	156.5
[M-H]-	230.082264	153.9
[M+NH4]+	249.123363	167.3
[M+K]+	270.052698	154.3
[M+H-H2O]+	214.086800	141.9
[M+HCOO]-	276.087741	166.7
[M+CH3COO]-	290.103391	161.2
[M+Na-2H]-	252.064206	153.3
[M]+	231.08899142	148.3
[M]-	231.09008858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe