CID 3023325

94023-00-4

Structural Information

Molecular Formula

C₁₃H₁₇F₃N₂

SMILES

C1CN(CCN1)CCC2=CC=CC=C2C(F)(F)F

InChI

InChI=1S/C13H17F3N2/c14-13(15,16)12-4-2-1-3-11(12)5-8-18-9-6-17-7-10-18/h1-4,17H,5-10H2

InChIKey

PQDBRNHOQMVKBC-UHFFFAOYSA-N

Compound name

1-[2-[2-(trifluoromethyl)phenyl]ethyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 33
Patents: 258.13437 Da
Monoisotopic Mass: 2.4
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]+	259.141646	159.0
[M+Na]+	281.123588	164.1
[M-H]-	257.127094	156.4
[M+NH4]+	276.168193	172.0
[M+K]+	297.097528	158.8
[M+H-H2O]+	241.131630	147.9
[M+HCOO]-	303.132571	170.3
[M+CH3COO]-	317.148221	191.8
[M+Na-2H]-	279.109036	162.1
[M]+	258.13382142	148.9
[M]-	258.13491858	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe