CID 3023322

94022-97-6

Structural Information

Molecular Formula

C₁₂H₁₅F₃N₂

SMILES

C1CN(CCN1)CC2=CC=CC=C2C(F)(F)F

InChI

InChI=1S/C12H15F3N2/c13-12(14,15)11-4-2-1-3-10(11)9-17-7-5-16-6-8-17/h1-4,16H,5-9H2

InChIKey

MJBOPIADUICXHW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 244.11873 Da
Monoisotopic Mass: 2.0
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]+	245.126006	154.5
[M+Na]+	267.107948	160.1
[M-H]-	243.111454	152.1
[M+NH4]+	262.152553	168.0
[M+K]+	283.081888	155.0
[M+H-H2O]+	227.115990	143.6
[M+HCOO]-	289.116931	166.1
[M+CH3COO]-	303.132581	188.8
[M+Na-2H]-	265.093396	158.2
[M]+	244.11818142	144.1
[M]-	244.11927858	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe