CID 58211

Brn 3010112

Structural Information

Molecular Formula
C16H20F3NO4
SMILES
CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)CCC(=O)O
InChI
InChI=1S/C16H20F3NO4/c1-11(20-7-8-24-15(23)6-5-14(21)22)9-12-3-2-4-13(10-12)16(17,18)19/h2-4,10-11,20H,5-9H2,1H3,(H,21,22)
InChIKey
UJBMOABZHWABLG-UHFFFAOYSA-N
Compound name
4-oxo-4-[2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethoxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.13443 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.14171 178.4
[M+Na]+ 370.12365 182.6
[M-H]- 346.12715 175.8
[M+NH4]+ 365.16825 190.2
[M+K]+ 386.09759 179.9
[M+H-H2O]+ 330.13169 168.8
[M+HCOO]- 392.13263 193.6
[M+CH3COO]- 406.14828 212.1
[M+Na-2H]- 368.10910 177.6
[M]+ 347.13388 176.8
[M]- 347.13498 176.8
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.