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 206.9
[M+Na]+ 437.24987 208.8
[M-H]- 413.25337 203.6
[M+NH4]+ 432.29447 210.3
[M+K]+ 453.22381 202.2
[M+H-H2O]+ 397.25791 192.4
[M+HCOO]- 459.25885 208.1
[M+CH3COO]- 473.27450 223.0
[M+Na-2H]- 435.23532 204.8
[M]+ 414.26010 195.4
[M]- 414.26120 195.4
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.