CID 3049823

Beta-methyl-4-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl) ethyl)-1-piperazineethanol

Structural Information

Molecular Formula
C20H31F3N4O
SMILES
CC(CO)N1CCN(CC1)CCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C20H31F3N4O/c1-17(16-28)26-11-7-24(8-12-26)5-6-25-9-13-27(14-10-25)19-4-2-3-18(15-19)20(21,22)23/h2-4,15,17,28H,5-14,16H2,1H3
InChIKey
DYQLHYUIRNGTOZ-UHFFFAOYSA-N
Compound name
2-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]propan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.245 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.25228 201.5
[M+Na]+ 423.23422 203.2
[M-H]- 399.23772 198.1
[M+NH4]+ 418.27882 205.4
[M+K]+ 439.20816 196.7
[M+H-H2O]+ 383.24226 186.7
[M+HCOO]- 445.24320 203.7
[M+CH3COO]- 459.25885 220.4
[M+Na-2H]- 421.21967 197.9
[M]+ 400.24445 189.7
[M]- 400.24555 189.7
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.