CID 49767825

1h-isoindole-1,3(2h)-dione, 2-[1-methyl-2-oxo-3-[4-(4-trifluoromethylphenyl)-1-piperazinyl]propyl]-

Structural Information

Molecular Formula
C23H22F3N3O3
SMILES
CC(C(=O)CN1CCN(CC1)C2=CC=C(C=C2)C(F)(F)F)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C23H22F3N3O3/c1-15(29-21(31)18-4-2-3-5-19(18)22(29)32)20(30)14-27-10-12-28(13-11-27)17-8-6-16(7-9-17)23(24,25)26/h2-9,15H,10-14H2,1H3
InChIKey
DJMUGLRFJOPXSR-UHFFFAOYSA-N
Compound name
2-[3-oxo-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-2-yl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

445.16132 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.16860 206.3
[M+Na]+ 468.15054 212.2
[M-H]- 444.15404 208.5
[M+NH4]+ 463.19514 213.3
[M+K]+ 484.12448 205.7
[M+H-H2O]+ 428.15858 193.1
[M+HCOO]- 490.15952 213.7
[M+CH3COO]- 504.17517 231.0
[M+Na-2H]- 466.13599 201.7
[M]+ 445.16077 200.3
[M]- 445.16187 200.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.