CID 6447489

Brn 4564625

Structural Information

Molecular Formula
C21H21F3N2O
SMILES
C/C(=C\C(=O)C1=CC=CC=C1)/N2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C21H21F3N2O/c1-16(14-20(27)17-6-3-2-4-7-17)25-10-12-26(13-11-25)19-9-5-8-18(15-19)21(22,23)24/h2-9,14-15H,10-13H2,1H3/b16-14+
InChIKey
JNBPYPPEXHHADE-JQIJEIRASA-N
Compound name
(E)-1-phenyl-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

374.16058 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.16786 189.2
[M+Na]+ 397.14980 193.5
[M-H]- 373.15330 190.8
[M+NH4]+ 392.19440 197.4
[M+K]+ 413.12374 186.8
[M+H-H2O]+ 357.15784 175.8
[M+HCOO]- 419.15878 199.1
[M+CH3COO]- 433.17443 216.7
[M+Na-2H]- 395.13525 188.1
[M]+ 374.16003 180.3
[M]- 374.16113 180.3
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.