CID 3049848

65274-81-9

Structural Information

Molecular Formula
C24H31FN4O2
SMILES
C1CN(CCN1CCN2CCN(CC2)C(=O)OCC3=CC=CC=C3)C4=CC=C(C=C4)F
InChI
InChI=1S/C24H31FN4O2/c25-22-6-8-23(9-7-22)28-16-12-26(13-17-28)10-11-27-14-18-29(19-15-27)24(30)31-20-21-4-2-1-3-5-21/h1-9H,10-20H2
InChIKey
CVOHEXUSJLRGAP-UHFFFAOYSA-N
Compound name
benzyl 4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.2431 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.25038 207.8
[M+Na]+ 449.23232 208.8
[M-H]- 425.23582 210.8
[M+NH4]+ 444.27692 210.2
[M+K]+ 465.20626 201.9
[M+H-H2O]+ 409.24036 191.8
[M+HCOO]- 471.24130 215.3
[M+CH3COO]- 485.25695 211.7
[M+Na-2H]- 447.21777 205.2
[M]+ 426.24255 199.4
[M]- 426.24365 199.4
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.