CID 177787380

Tert-butyl 1-ethynyl-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate

Structural Information

Molecular Formula
C13H19NO3
SMILES
CC(C)(C)OC(=O)N1CC2CC(C1)(CO2)C#C
InChI
InChI=1S/C13H19NO3/c1-5-13-6-10(16-9-13)7-14(8-13)11(15)17-12(2,3)4/h1,10H,6-9H2,2-4H3
InChIKey
XXXACTZUQKAOCJ-UHFFFAOYSA-N
Compound name
tert-butyl 1-ethynyl-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

237.13649 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.143766 155.0
[M+Na]+ 260.125708 164.3
[M-H]- 236.129214 155.3
[M+NH4]+ 255.170313 173.4
[M+K]+ 276.099648 160.3
[M+H-H2O]+ 220.133750 144.2
[M+HCOO]- 282.134691 164.3
[M+CH3COO]- 296.150341 196.8
[M+Na-2H]- 258.111156 159.2
[M]+ 237.13594142 150.2
[M]- 237.13703858 150.2
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

No patent data available for this compound.