CID 165592712

Rac-tert-butyl (1r,5s,6s)-1-amino-6-(trifluoromethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate hydrochloride

Structural Information

Molecular Formula
C12H19F3N2O2
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C[C@@]2(C1)N)C(F)(F)F
InChI
InChI=1S/C12H19F3N2O2/c1-10(2,3)19-9(18)17-5-8-7(12(13,14)15)4-11(8,16)6-17/h7-8H,4-6,16H2,1-3H3/t7-,8+,11-/m0/s1
InChIKey
PCQYHKVSXXNGAO-RNSXUZJQSA-N
Compound name
tert-butyl (1R,5S,6S)-1-amino-6-(trifluoromethyl)-3-azabicyclo[3.2.0]heptane-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

280.13986 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.14714 167.3
[M+Na]+ 303.12908 173.0
[M-H]- 279.13258 166.1
[M+NH4]+ 298.17368 180.1
[M+K]+ 319.10302 174.0
[M+H-H2O]+ 263.13712 156.1
[M+HCOO]- 325.13806 178.9
[M+CH3COO]- 339.15371 202.7
[M+Na-2H]- 301.11453 168.6
[M]+ 280.13931 170.9
[M]- 280.14041 170.9
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.