CID 3069162

Piperazine, 1-(3-(4-nitrophenoxy)propyl)-4-(3-(trifluoromethyl)phenyl)-, dihydrochloride

Structural Information

Molecular Formula
C20H22F3N3O3
SMILES
C1CN(CCN1CCCOC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C20H22F3N3O3/c21-20(22,23)16-3-1-4-18(15-16)25-12-10-24(11-13-25)9-2-14-29-19-7-5-17(6-8-19)26(27)28/h1,3-8,15H,2,9-14H2
InChIKey
GQPUBJRACYAMHX-UHFFFAOYSA-N
Compound name
1-[3-(4-nitrophenoxy)propyl]-4-[3-(trifluoromethyl)phenyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.16132 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.16860 195.2
[M+Na]+ 432.15054 198.5
[M-H]- 408.15404 197.0
[M+NH4]+ 427.19514 201.2
[M+K]+ 448.12448 188.7
[M+H-H2O]+ 392.15858 185.6
[M+HCOO]- 454.15952 208.0
[M+CH3COO]- 468.17517 217.0
[M+Na-2H]- 430.13599 198.5
[M]+ 409.16077 187.6
[M]- 409.16187 187.6
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.