CID 11426084

(2s,4s)-1-[(tert-butoxy)carbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C11H16F3NO4
SMILES
CC(C)(C)OC(=O)N1C[C@H](C[C@H]1C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H16F3NO4/c1-10(2,3)19-9(18)15-5-6(11(12,13)14)4-7(15)8(16)17/h6-7H,4-5H2,1-3H3,(H,16,17)/t6-,7-/m0/s1
InChIKey
OHIYKPXMNWXZQH-BQBZGAKWSA-N
Compound name
(2S,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

80
Patents

283.10315 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.11043 158.9
[M+Na]+ 306.09237 165.8
[M-H]- 282.09587 156.0
[M+NH4]+ 301.13697 174.8
[M+K]+ 322.06631 164.8
[M+H-H2O]+ 266.10041 151.9
[M+HCOO]- 328.10135 170.9
[M+CH3COO]- 342.11700 195.0
[M+Na-2H]- 304.07782 158.5
[M]+ 283.10260 155.0
[M]- 283.10370 155.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe