CID 165984356

Rac-(1r,5r,6s)-1-[(tert-butoxy)methyl]-6-(trifluoromethyl)-3-azabicyclo[3.2.0]heptane hydrochloride

Structural Information

Molecular Formula
C12H20F3NO
SMILES
CC(C)(C)OC[C@]12C[C@@H]([C@H]1CNC2)C(F)(F)F
InChI
InChI=1S/C12H20F3NO/c1-10(2,3)17-7-11-4-8(12(13,14)15)9(11)5-16-6-11/h8-9,16H,4-7H2,1-3H3/t8-,9+,11+/m0/s1
InChIKey
LKXNBQMBAMOQKF-IQJOONFLSA-N
Compound name
(1R,5R,6S)-1-[(2-methylpropan-2-yl)oxymethyl]-6-(trifluoromethyl)-3-azabicyclo[3.2.0]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.1497 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.15698 160.2
[M+Na]+ 274.13892 165.9
[M-H]- 250.14242 157.9
[M+NH4]+ 269.18352 174.0
[M+K]+ 290.11286 165.6
[M+H-H2O]+ 234.14696 149.5
[M+HCOO]- 296.14790 170.8
[M+CH3COO]- 310.16355 194.3
[M+Na-2H]- 272.12437 163.3
[M]+ 251.14915 163.5
[M]- 251.15025 163.5
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.