CID 135394339

2414574-91-5

Structural Information

Molecular Formula
C12H17NO2
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)C2C#C
InChI
InChI=1S/C12H17NO2/c1-5-8-9-6-13(7-10(8)9)11(14)15-12(2,3)4/h1,8-10H,6-7H2,2-4H3/t8?,9-,10+
InChIKey
KBYALVATYKXAMB-PBINXNQUSA-N
Compound name
tert-butyl (1S,5R)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

207.12593 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 208.13321 149.1
[M+Na]+ 230.11515 164.8
[M-H]- 206.11865 153.4
[M+NH4]+ 225.15975 165.1
[M+K]+ 246.08909 157.2
[M+H-H2O]+ 190.12319 140.3
[M+HCOO]- 252.12413 163.7
[M+CH3COO]- 266.13978 197.0
[M+Na-2H]- 228.10060 152.6
[M]+ 207.12538 149.3
[M]- 207.12648 149.3
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

patents stripe