CID 2318

Benfluorex

Structural Information

Molecular Formula
C19H20F3NO2
SMILES
CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC=CC=C2
InChI
InChI=1S/C19H20F3NO2/c1-14(12-15-6-5-9-17(13-15)19(20,21)22)23-10-11-25-18(24)16-7-3-2-4-8-16/h2-9,13-14,23H,10-12H2,1H3
InChIKey
CJAVTWRYCDNHSM-UHFFFAOYSA-N
Compound name
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl benzoate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

203
References

2983
Patents

351.14462 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15190 183.4
[M+Na]+ 374.13384 191.7
[M+NH4]+ 369.17844 187.8
[M+K]+ 390.10778 185.6
[M-H]- 350.13734 182.2
[M+Na-2H]- 372.11929 188.2
[M]+ 351.14407 183.9
[M]- 351.14517 183.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe