CID 19691386

1807891-05-9

Structural Information

Molecular Formula
C13H14F3NO2
SMILES
C1C(C(CN1CC2=CC=CC=C2)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H14F3NO2/c14-13(15,16)11-8-17(7-10(11)12(18)19)6-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,18,19)
InChIKey
DHLFXWLJSRPJNR-UHFFFAOYSA-N
Compound name
1-benzyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

273.09766 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.10494 158.4
[M+Na]+ 296.08688 165.2
[M-H]- 272.09038 158.3
[M+NH4]+ 291.13148 174.2
[M+K]+ 312.06082 161.3
[M+H-H2O]+ 256.09492 149.1
[M+HCOO]- 318.09586 173.0
[M+CH3COO]- 332.11151 193.9
[M+Na-2H]- 294.07233 158.5
[M]+ 273.09711 152.0
[M]- 273.09821 152.0
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