CID 44890956

886364-10-9

Structural Information

Molecular Formula
C14H17F3N2O2
SMILES
C1CN(CC1C(=O)O)C(CN)C2=CC=C(C=C2)C(F)(F)F
InChI
InChI=1S/C14H17F3N2O2/c15-14(16,17)11-3-1-9(2-4-11)12(7-18)19-6-5-10(8-19)13(20)21/h1-4,10,12H,5-8,18H2,(H,20,21)
InChIKey
PKPMAWHLBJUYDN-UHFFFAOYSA-N
Compound name
1-[2-amino-1-[4-(trifluoromethyl)phenyl]ethyl]pyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.1242 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13148 166.5
[M+Na]+ 325.11342 171.6
[M-H]- 301.11692 165.8
[M+NH4]+ 320.15802 180.4
[M+K]+ 341.08736 167.7
[M+H-H2O]+ 285.12146 156.8
[M+HCOO]- 347.12240 180.2
[M+CH3COO]- 361.13805 202.2
[M+Na-2H]- 323.09887 164.5
[M]+ 302.12365 158.1
[M]- 302.12475 158.1
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.