CID 217994

40004-29-3

Structural Information

Molecular Formula

C₁₃H₁₇F₃N₂O

SMILES

C1CN(CCN1CCO)C2=CC=CC(=C2)C(F)(F)F

InChI

InChI=1S/C13H17F3N2O/c14-13(15,16)11-2-1-3-12(10-11)18-6-4-17(5-7-18)8-9-19/h1-3,10,19H,4-9H2

InChIKey

FTMNSXDJPJHNSF-UHFFFAOYSA-N

Compound name

2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 274.1293 Da
Monoisotopic Mass: 2.1
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]+	275.136576	162.5
[M+Na]+	297.118518	168.5
[M-H]-	273.122024	160.3
[M+NH4]+	292.163123	175.1
[M+K]+	313.092458	163.8
[M+H-H2O]+	257.126560	151.5
[M+HCOO]-	319.127501	174.0
[M+CH3COO]-	333.143151	195.0
[M+Na-2H]-	295.103966	165.0
[M]+	274.12875142	154.3
[M]-	274.12984858	154.3

Literature stripe

literature stripe

Patent stripe

patents stripe