CID 506210

Chembl567675

Structural Information

Molecular Formula
C22H21N3O3
SMILES
CC1=CC=C(C=C1)C(=O)N2CCN(CC2)C(=O)C(=O)C3=CNC4=CC=CC=C43
InChI
InChI=1S/C22H21N3O3/c1-15-6-8-16(9-7-15)21(27)24-10-12-25(13-11-24)22(28)20(26)18-14-23-19-5-3-2-4-17(18)19/h2-9,14,23H,10-13H2,1H3
InChIKey
JOCUDUAJICRTKS-UHFFFAOYSA-N
Compound name
1-(1H-indol-3-yl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

375.1583 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.16558 189.5
[M+Na]+ 398.14752 194.8
[M-H]- 374.15102 194.6
[M+NH4]+ 393.19212 198.4
[M+K]+ 414.12146 188.7
[M+H-H2O]+ 358.15556 178.8
[M+HCOO]- 420.15650 202.6
[M+CH3COO]- 434.17215 197.3
[M+Na-2H]- 396.13297 188.0
[M]+ 375.15775 186.3
[M]- 375.15885 186.3
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

patents stripe