CID 165604707

Tert-butyl 4-oxo-2-azabicyclo[3.1.1]heptane-2-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₇NO₃

SMILES

CC(C)(C)OC(=O)N1CC(=O)C2CC1C2

InChI

InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-6-9(13)7-4-8(12)5-7/h7-8H,4-6H2,1-3H3

InChIKey

VKJCMYVMVHERJQ-UHFFFAOYSA-N

Compound name

tert-butyl 4-oxo-2-azabicyclo[3.1.1]heptane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 211.12085 Da
Monoisotopic Mass: 1.3
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]+	212.128126	158.5
[M+Na]+	234.110068	163.0
[M-H]-	210.113574	156.0
[M+NH4]+	229.154673	173.9
[M+K]+	250.084008	165.5
[M+H-H2O]+	194.118110	149.5
[M+HCOO]-	256.119051	168.4
[M+CH3COO]-	270.134701	194.2
[M+Na-2H]-	232.095516	166.1
[M]+	211.12030142	171.1
[M]-	211.12139858	171.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe