CID 5280273

2-(4-benzoylpiperazin-1-yl)-3-(3-isoquinolyl)-3-oxo-propanenitrile

Structural Information

Molecular Formula
C23H20N4O2
SMILES
C1CN(CCN1C(C#N)C(=O)C2=CC3=CC=CC=C3C=N2)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C23H20N4O2/c24-15-21(22(28)20-14-18-8-4-5-9-19(18)16-25-20)26-10-12-27(13-11-26)23(29)17-6-2-1-3-7-17/h1-9,14,16,21H,10-13H2
InChIKey
GMZBIQSWWJNEKM-UHFFFAOYSA-N
Compound name
2-(4-benzoylpiperazin-1-yl)-3-isoquinolin-3-yl-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.15863 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.16591 193.5
[M+Na]+ 407.14785 199.1
[M-H]- 383.15135 195.3
[M+NH4]+ 402.19245 198.6
[M+K]+ 423.12179 190.0
[M+H-H2O]+ 367.15589 174.4
[M+HCOO]- 429.15683 201.6
[M+CH3COO]- 443.17248 198.2
[M+Na-2H]- 405.13330 193.7
[M]+ 384.15808 183.3
[M]- 384.15918 183.3
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.