CID 6481393

2-(4-benzoyl-2-methyl-piperazin-1-yl)-3-(6-methoxy-1h-indol-2-yl)-3-oxo-propanenitrile

Structural Information

Molecular Formula
C24H24N4O3
SMILES
CC1CN(CCN1C(C#N)C(=O)C2=CC3=C(N2)C=C(C=C3)OC)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H24N4O3/c1-16-15-27(24(30)17-6-4-3-5-7-17)10-11-28(16)22(14-25)23(29)21-12-18-8-9-19(31-2)13-20(18)26-21/h3-9,12-13,16,22,26H,10-11,15H2,1-2H3
InChIKey
SKOBBCRPORKPDE-UHFFFAOYSA-N
Compound name
2-(4-benzoyl-2-methylpiperazin-1-yl)-3-(6-methoxy-1H-indol-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.18484 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.19212 202.3
[M+Na]+ 439.17406 209.3
[M-H]- 415.17756 204.3
[M+NH4]+ 434.21866 208.0
[M+K]+ 455.14800 200.5
[M+H-H2O]+ 399.18210 184.5
[M+HCOO]- 461.18304 211.0
[M+CH3COO]- 475.19869 207.3
[M+Na-2H]- 437.15951 198.6
[M]+ 416.18429 195.0
[M]- 416.18539 195.0
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.