CID 3049850

65274-83-1

Structural Information

Molecular Formula
C25H31F3N4O2
SMILES
C1CN(CCN1CCN2CCN(CC2)C(=O)OCC3=CC=CC=C3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C25H31F3N4O2/c26-25(27,28)22-7-4-8-23(19-22)31-15-11-29(12-16-31)9-10-30-13-17-32(18-14-30)24(33)34-20-21-5-2-1-3-6-21/h1-8,19H,9-18,20H2
InChIKey
RBVVSFPBSGRQSV-UHFFFAOYSA-N
Compound name
benzyl 4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.2399 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.24718 219.1
[M+Na]+ 499.22912 220.2
[M-H]- 475.23262 219.6
[M+NH4]+ 494.27372 219.5
[M+K]+ 515.20306 212.8
[M+H-H2O]+ 459.23716 201.7
[M+HCOO]- 521.23810 222.4
[M+CH3COO]- 535.25375 233.4
[M+Na-2H]- 497.21457 215.7
[M]+ 476.23935 208.4
[M]- 476.24045 208.4
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.