CID 6447494

Brn 4576620

Structural Information

Molecular Formula
C21H20F4N2O
SMILES
C/C(=C\C(=O)C1=CC=C(C=C1)F)/N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C21H20F4N2O/c1-15(13-20(28)16-5-7-18(22)8-6-16)26-9-11-27(12-10-26)19-4-2-3-17(14-19)21(23,24)25/h2-8,13-14H,9-12H2,1H3/b15-13+
InChIKey
CNEAPGJQVJRXDX-FYWRMAATSA-N
Compound name
(E)-1-(4-fluorophenyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]but-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

392.15118 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15846 192.7
[M+Na]+ 415.14040 197.9
[M-H]- 391.14390 193.3
[M+NH4]+ 410.18500 200.3
[M+K]+ 431.11434 190.8
[M+H-H2O]+ 375.14844 178.5
[M+HCOO]- 437.14938 201.5
[M+CH3COO]- 451.16503 220.6
[M+Na-2H]- 413.12585 190.2
[M]+ 392.15063 183.1
[M]- 392.15173 183.1
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.