CID 11172153

615575-67-2

Structural Information

Molecular Formula
C12H19NO3
SMILES
CC(=O)[C@H]1[C@@H]2C[C@H]1N(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H19NO3/c1-7(14)10-8-5-9(10)13(6-8)11(15)16-12(2,3)4/h8-10H,5-6H2,1-4H3/t8-,9-,10+/m1/s1
InChIKey
PKNQPQCDXARDCY-BBBLOLIVSA-N
Compound name
tert-butyl (1R,4S,5S)-5-acetyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

225.13649 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.14377 164.1
[M+Na]+ 248.12571 168.9
[M-H]- 224.12921 163.9
[M+NH4]+ 243.17031 181.9
[M+K]+ 264.09965 171.4
[M+H-H2O]+ 208.13375 157.0
[M+HCOO]- 270.13469 177.3
[M+CH3COO]- 284.15034 195.9
[M+Na-2H]- 246.11116 166.4
[M]+ 225.13594 178.8
[M]- 225.13704 178.8
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.