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 235.7
[M+Na]+ 575.20278 240.0
[M-H]- 551.20628 229.9
[M+NH4]+ 570.24738 233.4
[M+K]+ 591.17672 229.9
[M+H-H2O]+ 535.21082 215.7
[M+HCOO]- 597.21176 230.3
[M+CH3COO]- 611.22741 247.4
[M+Na-2H]- 573.18823 227.7
[M]+ 552.21301 218.1
[M]- 552.21411 218.1
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