CID 137944668

2089650-63-3

Structural Information

Molecular Formula
C12H18F3NO4
SMILES
CC(C)(C)OC(=O)N1C[C@H]([C@@H](C1)C(=O)O)CC(F)(F)F
InChI
InChI=1S/C12H18F3NO4/c1-11(2,3)20-10(19)16-5-7(4-12(13,14)15)8(6-16)9(17)18/h7-8H,4-6H2,1-3H3,(H,17,18)/t7-,8-/m1/s1
InChIKey
MHOUKZNMYFKVEV-HTQZYQBOSA-N
Compound name
(3S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1188 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.12608 163.6
[M+Na]+ 320.10802 170.0
[M-H]- 296.11152 160.6
[M+NH4]+ 315.15262 179.0
[M+K]+ 336.08196 168.8
[M+H-H2O]+ 280.11606 156.4
[M+HCOO]- 342.11700 175.2
[M+CH3COO]- 356.13265 198.0
[M+Na-2H]- 318.09347 162.7
[M]+ 297.11825 160.0
[M]- 297.11935 160.0
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.