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 194.4
[M+Na]+ 431.11082 200.4
[M-H]- 407.11432 196.2
[M+NH4]+ 426.15542 202.5
[M+K]+ 447.08476 192.2
[M+H-H2O]+ 391.11886 181.5
[M+HCOO]- 453.11980 199.8
[M+CH3COO]- 467.13545 220.7
[M+Na-2H]- 429.09627 192.2
[M]+ 408.12105 188.3
[M]- 408.12215 188.3
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.