CID 125515309

2751334-97-9

Structural Information

Molecular Formula
C13H19NO2
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@]2(C1)C#C
InChI
InChI=1S/C13H19NO2/c1-5-13-7-6-10(13)8-14(9-13)11(15)16-12(2,3)4/h1,10H,6-9H2,2-4H3/t10-,13+/m0/s1
InChIKey
IKFCQDLWSRZTHV-GXFFZTMASA-N
Compound name
tert-butyl (1S,5R)-1-ethynyl-3-azabicyclo[3.2.0]heptane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

221.14159 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.14887 151.0
[M+Na]+ 244.13081 158.9
[M-H]- 220.13431 152.7
[M+NH4]+ 239.17541 164.9
[M+K]+ 260.10475 158.5
[M+H-H2O]+ 204.13885 136.7
[M+HCOO]- 266.13979 162.2
[M+CH3COO]- 280.15544 198.1
[M+Na-2H]- 242.11626 153.5
[M]+ 221.14104 153.9
[M]- 221.14214 153.9
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.