CID 6447496

Brn 4576634

Structural Information

Molecular Formula
C21H20ClF3N2O
SMILES
C/C(=C\C1=CC=C(C=C1)Cl)/C(=O)N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C21H20ClF3N2O/c1-15(13-16-5-7-18(22)8-6-16)20(28)27-11-9-26(10-12-27)19-4-2-3-17(14-19)21(23,24)25/h2-8,13-14H,9-12H2,1H3/b15-13+
InChIKey
QHWVNHVWSCWDJM-FYWRMAATSA-N
Compound name
(E)-3-(4-chlorophenyl)-2-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.1216 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.12888 195.1
[M+Na]+ 431.11082 205.4
[M+NH4]+ 426.15542 199.4
[M+K]+ 447.08476 198.5
[M-H]- 407.11432 194.5
[M+Na-2H]- 429.09627 200.2
[M]+ 408.12105 196.3
[M]- 408.12215 196.3
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.