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

literature stripe

Patent stripe

patents stripe