CID 45489925

2075712-96-6

Structural Information

Molecular Formula
C12H19NO3
SMILES
CC(=O)C1[C@H]2[C@@H]1CN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H19NO3/c1-7(14)10-8-5-13(6-9(8)10)11(15)16-12(2,3)4/h8-10H,5-6H2,1-4H3/t8-,9+,10?
InChIKey
ZWCSPNASTQNGJH-ULKQDVFKSA-N
Compound name
tert-butyl (1S,5R)-6-acetyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

225.13649 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 226.14377 155.7
[M+Na]+ 248.12571 165.0
[M-H]- 224.12921 159.7
[M+NH4]+ 243.17031 171.1
[M+K]+ 264.09965 162.1
[M+H-H2O]+ 208.13375 150.7
[M+HCOO]- 270.13469 173.0
[M+CH3COO]- 284.15034 193.4
[M+Na-2H]- 246.11116 157.2
[M]+ 225.13594 160.6
[M]- 225.13704 160.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe