CID 3022062

Brn 6530383

Structural Information

Molecular Formula
C16H19F3N2O2
SMILES
CN1CCN(CC1)C(=O)CCC(=O)C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C16H19F3N2O2/c1-20-7-9-21(10-8-20)15(23)6-5-14(22)12-3-2-4-13(11-12)16(17,18)19/h2-4,11H,5-10H2,1H3
InChIKey
NZEYNYYSYYTRAD-UHFFFAOYSA-N
Compound name
1-(4-methylpiperazin-1-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.13986 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.14714 175.4
[M+Na]+ 351.12908 180.5
[M-H]- 327.13258 174.4
[M+NH4]+ 346.17368 186.1
[M+K]+ 367.10302 176.4
[M+H-H2O]+ 311.13712 163.9
[M+HCOO]- 373.13806 186.0
[M+CH3COO]- 387.15371 208.0
[M+Na-2H]- 349.11453 174.7
[M]+ 328.13931 168.8
[M]- 328.14041 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

literature stripe

Patent stripe

No patent data available for this compound.