CID 3049836

65274-68-2

Structural Information

Molecular Formula
C24H28F3N5O3
SMILES
C1CN(CCN1CCN2CCN(CC2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=CC(=C4)C(F)(F)F
InChI
InChI=1S/C24H28F3N5O3/c25-24(26,27)20-2-1-3-22(18-20)30-14-10-28(11-15-30)8-9-29-12-16-31(17-13-29)23(33)19-4-6-21(7-5-19)32(34)35/h1-7,18H,8-17H2
InChIKey
BASZOCPYVQZGLQ-UHFFFAOYSA-N
Compound name
(4-nitrophenyl)-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]piperazin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

491.21442 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.22170 216.6
[M+Na]+ 514.20364 216.8
[M-H]- 490.20714 217.9
[M+NH4]+ 509.24824 215.6
[M+K]+ 530.17758 205.7
[M+H-H2O]+ 474.21168 204.1
[M+HCOO]- 536.21262 221.3
[M+CH3COO]- 550.22827 231.8
[M+Na-2H]- 512.18909 216.5
[M]+ 491.21387 203.4
[M]- 491.21497 203.4
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.