CID 2782805

340759-27-5

Structural Information

Molecular Formula

C₁₂H₁₅F₃N₂O

SMILES

C1CN(CCN1)CC2=CC=C(C=C2)OC(F)(F)F

InChI

InChI=1S/C12H15F3N2O/c13-12(14,15)18-11-3-1-10(2-4-11)9-17-7-5-16-6-8-17/h1-4,16H,5-9H2

InChIKey

YYHAJSIKVDIQNW-UHFFFAOYSA-N

Compound name

1-[[4-(trifluoromethoxy)phenyl]methyl]piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 58
Patents: 260.11365 Da
Monoisotopic Mass: 2.3
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]+	261.12093	157.6
[M+Na]+	283.10287	163.1
[M-H]-	259.10637	155.2
[M+NH4]+	278.14747	170.4
[M+K]+	299.07681	158.6
[M+H-H2O]+	243.11091	146.5
[M+HCOO]-	305.11185	169.5
[M+CH3COO]-	319.12750	190.9
[M+Na-2H]-	281.08832	161.4
[M]+	260.11310	148.6
[M]-	260.11420	148.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe