CID 3079110

Piperazine, 1-(3-pyridinylcarbonyl)-4-(2-(trifluoromethyl)phenyl)-, monohydrochloride

Structural Information

Molecular Formula

C₁₇H₁₆F₃N₃O

SMILES

C1CN(CCN1C2=CC=CC=C2C(F)(F)F)C(=O)C3=CN=CC=C3

InChI

InChI=1S/C17H16F3N3O/c18-17(19,20)14-5-1-2-6-15(14)22-8-10-23(11-9-22)16(24)13-4-3-7-21-12-13/h1-7,12H,8-11H2

InChIKey

DQAZEMUEHYLLBC-UHFFFAOYSA-N

Compound name

pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 335.12454 Da
Monoisotopic Mass: 2.8
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]+	336.131816	178.1
[M+Na]+	358.113758	184.1
[M-H]-	334.117264	178.9
[M+NH4]+	353.158363	186.6
[M+K]+	374.087698	178.0
[M+H-H2O]+	318.121800	164.2
[M+HCOO]-	380.122741	188.7
[M+CH3COO]-	394.138391	207.6
[M+Na-2H]-	356.099206	180.2
[M]+	335.12399142	169.6
[M]-	335.12508858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.