CID 3049839

Piperazinecarboxylic acid, 4-(2-(4-(4-fluorophenyl)-1-piperazinyl)ethyl)-, phenyl ester

Structural Information

Molecular Formula
C23H29FN4O2
SMILES
C1CN(CCN1CCN2CCN(CC2)C(=O)OC3=CC=CC=C3)C4=CC=C(C=C4)F
InChI
InChI=1S/C23H29FN4O2/c24-20-6-8-21(9-7-20)27-16-12-25(13-17-27)10-11-26-14-18-28(19-15-26)23(29)30-22-4-2-1-3-5-22/h1-9H,10-19H2
InChIKey
YWDHVMFQCYCXLT-UHFFFAOYSA-N
Compound name
phenyl 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

412.22745 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.23473 203.7
[M+Na]+ 435.21667 205.2
[M-H]- 411.22017 206.9
[M+NH4]+ 430.26127 206.7
[M+K]+ 451.19061 198.5
[M+H-H2O]+ 395.22471 187.9
[M+HCOO]- 457.22565 211.5
[M+CH3COO]- 471.24130 208.1
[M+Na-2H]- 433.20212 201.6
[M]+ 412.22690 195.0
[M]- 412.22800 195.0
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.