CID 70207030

168544-93-2

Structural Information

Molecular Formula
C14H14F3NO4
SMILES
C1[C@H]([C@@H](CN1C(=O)OCC2=CC=CC=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C14H14F3NO4/c15-14(16,17)11-7-18(6-10(11)12(19)20)13(21)22-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,19,20)/t10-,11-/m1/s1
InChIKey
WDJUIDGTBHLIJM-GHMZBOCLSA-N
Compound name
(3S,4S)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

317.0875 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.09478 167.4
[M+Na]+ 340.07672 173.7
[M-H]- 316.08022 167.4
[M+NH4]+ 335.12132 181.3
[M+K]+ 356.05066 170.7
[M+H-H2O]+ 300.08476 158.0
[M+HCOO]- 362.08570 181.4
[M+CH3COO]- 376.10135 199.8
[M+Na-2H]- 338.06217 166.3
[M]+ 317.08695 162.8
[M]- 317.08805 162.8
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

patents stripe