CID 6481394

1-piperazineacetonitrile, 4-benzoyl-.alpha.-[(4-methoxy-2-benzofuranyl)carbonyl]-

Structural Information

Molecular Formula
C23H21N3O4
SMILES
COC1=CC=CC2=C1C=C(O2)C(=O)C(C#N)N3CCN(CC3)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H21N3O4/c1-29-19-8-5-9-20-17(19)14-21(30-20)22(27)18(15-24)25-10-12-26(13-11-25)23(28)16-6-3-2-4-7-16/h2-9,14,18H,10-13H2,1H3
InChIKey
WULWBWLWAGEHJN-UHFFFAOYSA-N
Compound name
2-(4-benzoylpiperazin-1-yl)-3-(4-methoxy-1-benzofuran-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.1532 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.16048 197.0
[M+Na]+ 426.14242 204.6
[M-H]- 402.14592 202.0
[M+NH4]+ 421.18702 203.8
[M+K]+ 442.11636 198.0
[M+H-H2O]+ 386.15046 179.6
[M+HCOO]- 448.15140 208.2
[M+CH3COO]- 462.16705 203.5
[M+Na-2H]- 424.12787 195.3
[M]+ 403.15265 192.1
[M]- 403.15375 192.1
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.