CID 5216003

2803-00-1

Structural Information

Molecular Formula

C₁₃H₁₅F₃N₂O

SMILES

C1CN(CCN1CC2=CC=CC=C2)C(=O)C(F)(F)F

InChI

InChI=1S/C13H15F3N2O/c14-13(15,16)12(19)18-8-6-17(7-9-18)10-11-4-2-1-3-5-11/h1-5H,6-10H2

InChIKey

VZIHGMYACKUQQJ-UHFFFAOYSA-N

Compound name

1-(4-benzylpiperazin-1-yl)-2,2,2-trifluoroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 272.11365 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]+	273.12093	160.7
[M+Na]+	295.10287	166.3
[M-H]-	271.10637	159.7
[M+NH4]+	290.14747	173.7
[M+K]+	311.07681	162.3
[M+H-H2O]+	255.11091	149.3
[M+HCOO]-	317.11185	173.0
[M+CH3COO]-	331.12750	195.7
[M+Na-2H]-	293.08832	163.2
[M]+	272.11310	152.5
[M]-	272.11420	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe