CID 16769329

1-[3-(trifluoromethyl)benzoyl]piperazine

Structural Information

Molecular Formula

C₁₂H₁₃F₃N₂O

SMILES

C1CN(CCN1)C(=O)C2=CC(=CC=C2)C(F)(F)F

InChI

InChI=1S/C12H13F3N2O/c13-12(14,15)10-3-1-2-9(8-10)11(18)17-6-4-16-5-7-17/h1-3,8,16H,4-7H2

InChIKey

DLUXDOKFRWDPBN-UHFFFAOYSA-N

Compound name

piperazin-1-yl-[3-(trifluoromethyl)phenyl]methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 258.098 Da
Monoisotopic Mass: 2.2
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]+	259.105276	156.5
[M+Na]+	281.087218	162.1
[M-H]-	257.090724	154.3
[M+NH4]+	276.131823	169.3
[M+K]+	297.061158	157.5
[M+H-H2O]+	241.095260	145.7
[M+HCOO]-	303.096201	167.6
[M+CH3COO]-	317.111851	190.2
[M+Na-2H]-	279.072666	159.1
[M]+	258.09745142	146.1
[M]-	258.09854858	146.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe