CID 3053361

69838-57-9

Structural Information

Molecular Formula

C₂₆H₂₆F₃N₃O₂

SMILES

C1CN(CCN1CCOC(=O)C2=CC=CC=C2NC3=CC=CC(=C3)C(F)(F)F)C4=CC=CC=C4

InChI

InChI=1S/C26H26F3N3O2/c27-26(28,29)20-7-6-8-21(19-20)30-24-12-5-4-11-23(24)25(33)34-18-17-31-13-15-32(16-14-31)22-9-2-1-3-10-22/h1-12,19,30H,13-18H2

InChIKey

ROICIQOKAAEXMM-UHFFFAOYSA-N

Compound name

2-(4-phenylpiperazin-1-yl)ethyl 2-[3-(trifluoromethyl)anilino]benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 469.19772 Da
Monoisotopic Mass: 7.2
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]+	470.204996	213.6
[M+Na]+	492.186938	216.5
[M-H]-	468.190444	217.8
[M+NH4]+	487.231543	217.0
[M+K]+	508.160878	209.0
[M+H-H2O]+	452.194980	197.6
[M+HCOO]-	514.195921	224.7
[M+CH3COO]-	528.211571	235.5
[M+Na-2H]-	490.172386	213.5
[M]+	469.19717142	206.1
[M]-	469.19826858	206.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.