CID 3060366

Piperazine, 1-(2-methyl-4-pyridyl)-4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, trihydrochloride

Structural Information

Molecular Formula
C17H18F3N3
SMILES
CC1=C(C=CN=C1)N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C17H18F3N3/c1-13-12-21-6-5-16(13)23-9-7-22(8-10-23)15-4-2-3-14(11-15)17(18,19)20/h2-6,11-12H,7-10H2,1H3
InChIKey
HBWXTFOGTQNIRV-UHFFFAOYSA-N
Compound name
1-(3-methylpyridin-4-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1453 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.15258 177.0
[M+Na]+ 344.13452 184.0
[M-H]- 320.13802 178.0
[M+NH4]+ 339.17912 186.6
[M+K]+ 360.10846 177.3
[M+H-H2O]+ 304.14256 163.2
[M+HCOO]- 366.14350 188.2
[M+CH3COO]- 380.15915 185.1
[M+Na-2H]- 342.11997 179.2
[M]+ 321.14475 168.8
[M]- 321.14585 168.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.