CID 3051826

Lj 1145

Structural Information

Molecular Formula
C25H30F6N4O
SMILES
C1CN(CCN1CC(CN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F)O)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C25H30F6N4O/c26-24(27,28)19-3-1-5-21(15-19)34-11-7-32(8-12-34)17-23(36)18-33-9-13-35(14-10-33)22-6-2-4-20(16-22)25(29,30)31/h1-6,15-16,23,36H,7-14,17-18H2
InChIKey
QRRSXHYDIQGNJJ-UHFFFAOYSA-N
Compound name
1,3-bis[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

516.23236 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.23964 226.8
[M+Na]+ 539.22158 229.0
[M-H]- 515.22508 222.8
[M+NH4]+ 534.26618 225.4
[M+K]+ 555.19552 219.9
[M+H-H2O]+ 499.22962 208.1
[M+HCOO]- 561.23056 223.5
[M+CH3COO]- 575.24621 239.8
[M+Na-2H]- 537.20703 221.5
[M]+ 516.23181 210.6
[M]- 516.23291 210.6
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