CID 3049840

1-piperazinecarboxylic acid, 4-(2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl)-, phenyl ester

Structural Information

Molecular Formula
C24H29F3N4O2
SMILES
C1CN(CCN1CCN2CCN(CC2)C(=O)OC3=CC=CC=C3)C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C24H29F3N4O2/c25-24(26,27)20-5-4-6-21(19-20)30-15-11-28(12-16-30)9-10-29-13-17-31(18-14-29)23(32)33-22-7-2-1-3-8-22/h1-8,19H,9-18H2
InChIKey
QTRRSLXSGPPKPX-UHFFFAOYSA-N
Compound name
phenyl 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

462.22427 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.23155 215.0
[M+Na]+ 485.21349 216.6
[M-H]- 461.21699 215.7
[M+NH4]+ 480.25809 216.0
[M+K]+ 501.18743 209.3
[M+H-H2O]+ 445.22153 197.8
[M+HCOO]- 507.22247 218.7
[M+CH3COO]- 521.23812 230.5
[M+Na-2H]- 483.19894 212.1
[M]+ 462.22372 204.0
[M]- 462.22482 204.0
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.