CID 3051843

Lj 1198

Structural Information

Molecular Formula
C25H28F8N4O
SMILES
C1CN(CCN1CC(CN2CCN(CC2)C3=CC(=C(C=C3)F)C(F)(F)F)O)C4=CC(=C(C=C4)F)C(F)(F)F
InChI
InChI=1S/C25H28F8N4O/c26-22-3-1-17(13-20(22)24(28,29)30)36-9-5-34(6-10-36)15-19(38)16-35-7-11-37(12-8-35)18-2-4-23(27)21(14-18)25(31,32)33/h1-4,13-14,19,38H,5-12,15-16H2
InChIKey
VIWXCIPLDOIVMF-UHFFFAOYSA-N
Compound name
1,3-bis[4-[4-fluoro-3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

552.21356 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.22084 203.3
[M+Na]+ 575.20278 205.4
[M+NH4]+ 570.24738 202.3
[M+K]+ 591.17672 202.4
[M-H]- 551.20628 197.8
[M+Na-2H]- 573.18823 202.6
[M]+ 552.21301 201.5
[M]- 552.21411 201.5
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

patents stripe