CID 165879849

2839128-49-1

Structural Information

Molecular Formula
C13H20F3NO3
SMILES
CC(C)(C)OC(=O)N1C[C@H]2CC(C[C@H]2C1)(C(F)(F)F)O
InChI
InChI=1S/C13H20F3NO3/c1-11(2,3)20-10(18)17-6-8-4-12(19,13(14,15)16)5-9(8)7-17/h8-9,19H,4-7H2,1-3H3/t8-,9+,12?
InChIKey
DLNBKRAZIQROSV-USUYBEQLSA-N
Compound name
tert-butyl (3aR,6aS)-5-hydroxy-5-(trifluoromethyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.13953 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.14681 166.9
[M+Na]+ 318.12875 174.0
[M-H]- 294.13225 164.8
[M+NH4]+ 313.17335 187.1
[M+K]+ 334.10269 171.9
[M+H-H2O]+ 278.13679 161.3
[M+HCOO]- 340.13773 177.8
[M+CH3COO]- 354.15338 196.5
[M+Na-2H]- 316.11420 167.6
[M]+ 295.13898 162.2
[M]- 295.14008 162.2
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.