CID 139026761

2361609-13-2

Structural Information

Molecular Formula
C12H16F5NO4
SMILES
CC(C)(C)OC(=O)N1CC[C@H]([C@@H]1C(=O)O)C(C(F)(F)F)(F)F
InChI
InChI=1S/C12H16F5NO4/c1-10(2,3)22-9(21)18-5-4-6(7(18)8(19)20)11(13,14)12(15,16)17/h6-7H,4-5H2,1-3H3,(H,19,20)/t6-,7-/m1/s1
InChIKey
VOEPLWTXPWGUHG-RNFRBKRXSA-N
Compound name
(2R,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(1,1,2,2,2-pentafluoroethyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.09995 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.10723 167.3
[M+Na]+ 356.08917 174.1
[M-H]- 332.09267 161.9
[M+NH4]+ 351.13377 181.0
[M+K]+ 372.06311 172.7
[M+H-H2O]+ 316.09721 159.0
[M+HCOO]- 378.09815 175.2
[M+CH3COO]- 392.11380 204.2
[M+Na-2H]- 354.07462 166.7
[M]+ 333.09940 160.5
[M]- 333.10050 160.5
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.