CID 3053122

69552-08-5

Structural Information

Molecular Formula
C16H20F3NO2
SMILES
CCC(=O)OC1(CCN(C1C)C)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C16H20F3NO2/c1-4-14(21)22-15(8-9-20(3)11(15)2)12-6-5-7-13(10-12)16(17,18)19/h5-7,10-11H,4,8-9H2,1-3H3
InChIKey
DYCDGMTWTAGFEY-UHFFFAOYSA-N
Compound name
[1,2-dimethyl-3-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl] propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.14462 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.15190 170.2
[M+Na]+ 338.13384 178.2
[M-H]- 314.13734 171.9
[M+NH4]+ 333.17844 187.6
[M+K]+ 354.10778 174.8
[M+H-H2O]+ 298.14188 161.4
[M+HCOO]- 360.14282 185.4
[M+CH3COO]- 374.15847 205.4
[M+Na-2H]- 336.11929 170.0
[M]+ 315.14407 167.5
[M]- 315.14517 167.5
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.