CID 5632

Ufenamate

Structural Information

Molecular Formula

C₁₈H₁₈F₃NO₂

SMILES

CCCCOC(=O)C1=CC=CC=C1NC2=CC=CC(=C2)C(F)(F)F

InChI

InChI=1S/C18H18F3NO2/c1-2-3-11-24-17(23)15-9-4-5-10-16(15)22-14-8-6-7-13(12-14)18(19,20)21/h4-10,12,22H,2-3,11H2,1H3

InChIKey

JDLSRXWHEBFHNC-UHFFFAOYSA-N

Compound name

butyl 2-[3-(trifluoromethyl)anilino]benzoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 2591
Patents: 337.12897 Da
Monoisotopic Mass: 6.8
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]+	338.136246	177.3
[M+Na]+	360.118188	183.7
[M-H]-	336.121694	179.7
[M+NH4]+	355.162793	190.4
[M+K]+	376.092128	179.0
[M+H-H2O]+	320.126230	166.5
[M+HCOO]-	382.127171	196.1
[M+CH3COO]-	396.142821	212.4
[M+Na-2H]-	358.103636	179.7
[M]+	337.12842142	175.2
[M]-	337.12951858	175.2

Literature stripe

literature stripe

Patent stripe

patents stripe