CID 49767821

Schembl27670686

Structural Information

Molecular Formula
C22H22ClN3O3
SMILES
CC(C(=O)CN1CCN(CC1)C2=CC(=CC=C2)Cl)N3C(=O)C4=CC=CC=C4C3=O
InChI
InChI=1S/C22H22ClN3O3/c1-15(26-21(28)18-7-2-3-8-19(18)22(26)29)20(27)14-24-9-11-25(12-10-24)17-6-4-5-16(23)13-17/h2-8,13,15H,9-12,14H2,1H3
InChIKey
JWHMXJCKJDJPSI-UHFFFAOYSA-N
Compound name
2-[4-[4-(3-chlorophenyl)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

411.13498 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.14226 198.3
[M+Na]+ 434.12420 204.7
[M-H]- 410.12770 204.1
[M+NH4]+ 429.16880 207.6
[M+K]+ 450.09814 197.9
[M+H-H2O]+ 394.13224 187.5
[M+HCOO]- 456.13318 206.3
[M+CH3COO]- 470.14883 206.0
[M+Na-2H]- 432.10965 194.3
[M]+ 411.13443 197.8
[M]- 411.13553 197.8
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.