CID 3067415

81513-96-4

Structural Information

Molecular Formula

C₂₀H₂₀F₃N₃O₂

SMILES

C1CN(CCN1CCN2C3=CC=CC=C3OC2=O)C4=CC=CC(=C4)C(F)(F)F

InChI

InChI=1S/C20H20F3N3O2/c21-20(22,23)15-4-3-5-16(14-15)25-11-8-24(9-12-25)10-13-26-17-6-1-2-7-18(17)28-19(26)27/h1-7,14H,8-13H2

InChIKey

XSYHGQBDXPLCNF-UHFFFAOYSA-N

Compound name

3-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-1,3-benzoxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 391.15076 Da
Monoisotopic Mass: 3.8
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]+	392.158036	192.4
[M+Na]+	414.139978	201.4
[M-H]-	390.143484	195.8
[M+NH4]+	409.184583	200.8
[M+K]+	430.113918	195.1
[M+H-H2O]+	374.148020	178.9
[M+HCOO]-	436.148961	204.1
[M+CH3COO]-	450.164611	200.7
[M+Na-2H]-	412.125426	193.7
[M]+	391.15021142	189.5
[M]-	391.15130858	189.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.