CID 6481412

Schembl4073642

Structural Information

Molecular Formula
C21H19N3O3
SMILES
C1CN(CCN1C(=O)C2=CC=CC=C2)C(=O)C(=O)C3=C4C=CNC4=CC=C3
InChI
InChI=1S/C21H19N3O3/c25-19(17-7-4-8-18-16(17)9-10-22-18)21(27)24-13-11-23(12-14-24)20(26)15-5-2-1-3-6-15/h1-10,22H,11-14H2
InChIKey
AQUHVTVKMSQUON-UHFFFAOYSA-N
Compound name
1-(4-benzoylpiperazin-1-yl)-2-(1H-indol-4-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

361.14264 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.14992 184.6
[M+Na]+ 384.13186 189.4
[M-H]- 360.13536 189.5
[M+NH4]+ 379.17646 193.8
[M+K]+ 400.10580 183.6
[M+H-H2O]+ 344.13990 173.8
[M+HCOO]- 406.14084 198.1
[M+CH3COO]- 420.15649 192.6
[M+Na-2H]- 382.11731 184.4
[M]+ 361.14209 180.7
[M]- 361.14319 180.7
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

patents stripe