CID 770558

16172-96-6

Structural Information

Molecular Formula

C₁₂H₁₂F₆N₂

SMILES

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

InChI

InChI=1S/C12H12F6N2/c13-11(14,15)8-5-9(12(16,17)18)7-10(6-8)20-3-1-19-2-4-20/h5-7,19H,1-4H2

InChIKey

KBJABLNQZCSKGE-UHFFFAOYSA-N

Compound name

1-[3,5-bis(trifluoromethyl)phenyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 87
Patents: 298.09045 Da
Monoisotopic Mass: 3.2
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]+	299.09773	172.0
[M+Na]+	321.07967	176.6
[M+NH4]+	316.12427	173.9
[M+K]+	337.05361	172.6
[M-H]-	297.08317	165.9
[M+Na-2H]-	319.06512	173.0
[M]+	298.08990	170.5
[M]-	298.09100	170.5

Literature stripe

literature stripe

Patent stripe

patents stripe