CID 2762153

Rac-(3r,4s)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C12H12F3NO2
SMILES
C1[C@H]([C@@H](CN1)C(=O)O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C12H12F3NO2/c13-12(14,15)8-3-1-2-7(4-8)9-5-16-6-10(9)11(17)18/h1-4,9-10,16H,5-6H2,(H,17,18)/t9-,10+/m0/s1
InChIKey
UMJACUAPLJFIAQ-VHSXEESVSA-N
Compound name
(3S,4R)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

90
Patents

259.082 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.08928 154.0
[M+Na]+ 282.07122 160.9
[M-H]- 258.07472 152.8
[M+NH4]+ 277.11582 169.7
[M+K]+ 298.04516 156.3
[M+H-H2O]+ 242.07926 145.3
[M+HCOO]- 304.08020 167.5
[M+CH3COO]- 318.09585 188.4
[M+Na-2H]- 280.05667 154.3
[M]+ 259.08145 145.5
[M]- 259.08255 145.5
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

patents stripe