CID 3049826

1-piperazinepropanol, 4-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-

Structural Information

Molecular Formula
C20H31F3N4O
SMILES
C1CN(CCN1CCCO)CCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C20H31F3N4O/c21-20(22,23)18-3-1-4-19(17-18)27-14-12-26(13-15-27)11-10-25-8-6-24(7-9-25)5-2-16-28/h1,3-4,17,28H,2,5-16H2
InChIKey
AFJNBUOQDJATHY-UHFFFAOYSA-N
Compound name
3-[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 202.2
[M+Na]+ 423.23422 204.2
[M-H]- 399.23772 198.7
[M+NH4]+ 418.27882 206.1
[M+K]+ 439.20816 197.1
[M+H-H2O]+ 383.24226 187.1
[M+HCOO]- 445.24320 205.4
[M+CH3COO]- 459.25885 219.5
[M+Na-2H]- 421.21967 199.5
[M]+ 400.24445 190.9
[M]- 400.24555 190.9
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.