CID 506220

Chembl494134

Structural Information

Molecular Formula
C22H21N3O3
SMILES
CC1=CC2=C(C=C1)NC=C2C(=O)C(=O)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H21N3O3/c1-15-7-8-19-17(13-15)18(14-23-19)20(26)22(28)25-11-9-24(10-12-25)21(27)16-5-3-2-4-6-16/h2-8,13-14,23H,9-12H2,1H3
InChIKey
CNNGFFVUIQQOHY-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(5-methyl-1H-indol-3-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
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

No patent data available for this compound.