CID 132342043

2137722-78-0

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CC(C)(C)OC(=O)N1CC2CC1(C2)C#C

InChI

InChI=1S/C12H17NO2/c1-5-12-6-9(7-12)8-13(12)10(14)15-11(2,3)4/h1,9H,6-8H2,2-4H3

InChIKey

PWGPSOVVKGDKSN-UHFFFAOYSA-N

Compound name

tert-butyl 1-ethynyl-2-azabicyclo[2.1.1]hexane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 207.12593 Da
Monoisotopic Mass: 1.6
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]+	208.13321	159.7
[M+Na]+	230.11515	168.7
[M-H]-	206.11865	159.1
[M+NH4]+	225.15975	178.2
[M+K]+	246.08909	166.2
[M+H-H2O]+	190.12319	147.6
[M+HCOO]-	252.12413	169.4
[M+CH3COO]-	266.13978	197.9
[M+Na-2H]-	228.10060	163.9
[M]+	207.12538	167.4
[M]-	207.12648	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe