CID 6481395

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

Structural Information

Molecular Formula
C24H23N3O4
SMILES
C[C@@H]1CN(CCN1C(C#N)C(=O)C2=CC3=C(O2)C=CC=C3OC)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H23N3O4/c1-16-15-26(24(29)17-7-4-3-5-8-17)11-12-27(16)19(14-25)23(28)22-13-18-20(30-2)9-6-10-21(18)31-22/h3-10,13,16,19H,11-12,15H2,1-2H3/t16-,19?/m1/s1
InChIKey
KDGYVFIAUMNKMN-VTBWFHPJSA-N
Compound name
2-[(2R)-4-benzoyl-2-methylpiperazin-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

417.16885 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.17613 201.4
[M+Na]+ 440.15807 209.3
[M-H]- 416.16157 206.5
[M+NH4]+ 435.20267 207.9
[M+K]+ 456.13201 202.6
[M+H-H2O]+ 400.16611 184.0
[M+HCOO]- 462.16705 212.2
[M+CH3COO]- 476.18270 207.8
[M+Na-2H]- 438.14352 198.5
[M]+ 417.16830 197.2
[M]- 417.16940 197.2
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.