CID 6481418

1-piperazineacetonitrile, 4-benzoyl-.alpha.-(1h-indol-7-ylcarbonyl)-

Structural Information

Molecular Formula
C22H20N4O2
SMILES
C1CN(CCN1C(C#N)C(=O)C2=CC=CC3=C2NC=C3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C22H20N4O2/c23-15-19(21(27)18-8-4-7-16-9-10-24-20(16)18)25-11-13-26(14-12-25)22(28)17-5-2-1-3-6-17/h1-10,19,24H,11-14H2
InChIKey
UCGKTLQQEUGGBK-UHFFFAOYSA-N
Compound name
2-(4-benzoylpiperazin-1-yl)-3-(1H-indol-7-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.15863 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.16591 191.8
[M+Na]+ 395.14785 198.4
[M-H]- 371.15135 193.4
[M+NH4]+ 390.19245 198.8
[M+K]+ 411.12179 188.9
[M+H-H2O]+ 355.15589 173.8
[M+HCOO]- 417.15683 201.1
[M+CH3COO]- 431.17248 197.2
[M+Na-2H]- 393.13330 190.2
[M]+ 372.15808 182.0
[M]- 372.15918 182.0
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.