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
6
Annotation Hits

203
References

3115
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 181.9
[M+Na]+ 374.13384 186.6
[M-H]- 350.13734 183.7
[M+NH4]+ 369.17844 194.0
[M+K]+ 390.10778 182.2
[M+H-H2O]+ 334.14188 170.8
[M+HCOO]- 396.14282 199.3
[M+CH3COO]- 410.15847 215.1
[M+Na-2H]- 372.11929 183.3
[M]+ 351.14407 179.2
[M]- 351.14517 179.2
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.