CID 19691367

186203-08-7

Structural Information

Molecular Formula
C13H14F3NO2
SMILES
C1CN(CC1(C(=O)O)C(F)(F)F)CC2=CC=CC=C2
InChI
InChI=1S/C13H14F3NO2/c14-13(15,16)12(11(18)19)6-7-17(9-12)8-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,18,19)
InChIKey
BLIQUJLAJXRXSG-UHFFFAOYSA-N
Compound name
1-benzyl-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7567
Patents

273.09766 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10494 158.4
[M+Na]+ 296.08688 165.3
[M-H]- 272.09038 158.3
[M+NH4]+ 291.13148 175.9
[M+K]+ 312.06082 161.6
[M+H-H2O]+ 256.09492 149.6
[M+HCOO]- 318.09586 173.0
[M+CH3COO]- 332.11151 192.2
[M+Na-2H]- 294.07233 160.4
[M]+ 273.09711 151.9
[M]- 273.09821 151.9
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