CID 49767824

Schembl27689644

Structural Information

Molecular Formula
C22H22FN3O3
SMILES
CC(C(=O)CN1CCN(CC1)C2=CC=C(C=C2)F)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C22H22FN3O3/c1-15(26-21(28)18-4-2-3-5-19(18)22(26)29)20(27)14-24-10-12-25(13-11-24)17-8-6-16(23)7-9-17/h2-9,15H,10-14H2,1H3
InChIKey
ZPUCHWUJHFZXDE-UHFFFAOYSA-N
Compound name
2-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxobutan-2-yl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

395.16452 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.17180 195.2
[M+Na]+ 418.15374 200.9
[M-H]- 394.15724 199.8
[M+NH4]+ 413.19834 204.1
[M+K]+ 434.12768 194.9
[M+H-H2O]+ 378.16178 183.2
[M+HCOO]- 440.16272 206.7
[M+CH3COO]- 454.17837 223.1
[M+Na-2H]- 416.13919 191.0
[M]+ 395.16397 191.5
[M]- 395.16507 191.5
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

patents stripe