CID 14161105

116129-05-6

Structural Information

Molecular Formula

SMILES

COC(=O)C12CC(C1)C(=O)N2

InChI

InChI=1S/C7H9NO3/c1-11-6(10)7-2-4(3-7)5(9)8-7/h4H,2-3H2,1H3,(H,8,9)

InChIKey

CCRHBUGQSJDWFY-UHFFFAOYSA-N

Compound name

methyl 3-oxo-2-azabicyclo[2.1.1]hexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 155.05824 Da
Monoisotopic Mass: -0.5
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]+	156.065516	138.1
[M+Na]+	178.047458	144.9
[M-H]-	154.050964	137.2
[M+NH4]+	173.092063	159.6
[M+K]+	194.021398	146.4
[M+H-H2O]+	138.055500	131.6
[M+HCOO]-	200.056441	154.2
[M+CH3COO]-	214.072091	177.8
[M+Na-2H]-	176.032906	144.7
[M]+	155.05769142	150.8
[M]-	155.05878858	150.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe