CID 3049824

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

Structural Information

Molecular Formula
C21H33F3N4O
SMILES
CC(C)(CO)N1CCN(CC1)CCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C21H33F3N4O/c1-20(2,17-29)28-14-10-26(11-15-28)7-6-25-8-12-27(13-9-25)19-5-3-4-18(16-19)21(22,23)24/h3-5,16,29H,6-15,17H2,1-2H3
InChIKey
OIRVILJOJAAFBP-UHFFFAOYSA-N
Compound name
2-methyl-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

414.26065 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.26793 202.9
[M+Na]+ 437.24987 209.3
[M+NH4]+ 432.29447 205.5
[M+K]+ 453.22381 204.3
[M-H]- 413.25337 200.1
[M+Na-2H]- 435.23532 204.9
[M]+ 414.26010 202.5
[M]- 414.26120 202.5
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.