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]+ 477.247176 219.1
[M+Na]+ 499.229118 220.2
[M-H]- 475.232624 219.6
[M+NH4]+ 494.273723 219.5
[M+K]+ 515.203058 212.8
[M+H-H2O]+ 459.237160 201.7
[M+HCOO]- 521.238101 222.4
[M+CH3COO]- 535.253751 233.4
[M+Na-2H]- 497.214566 215.7
[M]+ 476.23935142 208.4
[M]- 476.24044858 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.