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: 3066
Patents: 351.14462 Da
Monoisotopic Mass: 4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Literature stripe

literature stripe

Patent stripe

patents stripe