CID 165937448

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

Structural Information

Molecular Formula
C9H12F3NO2
SMILES
COC(=O)[C@]12C[C@@H]([C@H]1CNC2)C(F)(F)F
InChI
InChI=1S/C9H12F3NO2/c1-15-7(14)8-2-5(9(10,11)12)6(8)3-13-4-8/h5-6,13H,2-4H2,1H3/t5-,6+,8-/m0/s1
InChIKey
XCRBGBNLDISGSF-BBVRLYRLSA-N
Compound name
methyl (1R,5R,6S)-6-(trifluoromethyl)-3-azabicyclo[3.2.0]heptane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.08202 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.08930 147.8
[M+Na]+ 246.07124 154.2
[M-H]- 222.07474 145.8
[M+NH4]+ 241.11584 162.4
[M+K]+ 262.04518 154.6
[M+H-H2O]+ 206.07928 136.9
[M+HCOO]- 268.08022 160.4
[M+CH3COO]- 282.09587 187.0
[M+Na-2H]- 244.05669 150.5
[M]+ 223.08147 150.8
[M]- 223.08257 150.8
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.