CID 5280271

2-(4-benzoyl-2-methyl-piperazin-1-yl)-3-oxo-3-(2-quinolyl)propanenitrile

Structural Information

Molecular Formula
C24H22N4O2
SMILES
CC1CN(CCN1C(C#N)C(=O)C2=NC3=CC=CC=C3C=C2)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H22N4O2/c1-17-16-27(24(30)19-8-3-2-4-9-19)13-14-28(17)22(15-25)23(29)21-12-11-18-7-5-6-10-20(18)26-21/h2-12,17,22H,13-14,16H2,1H3
InChIKey
KSOPSLHMJHCLIT-UHFFFAOYSA-N
Compound name
2-(4-benzoyl-2-methylpiperazin-1-yl)-3-oxo-3-quinolin-2-ylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.1743 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.18158 197.9
[M+Na]+ 421.16352 203.9
[M-H]- 397.16702 199.9
[M+NH4]+ 416.20812 202.8
[M+K]+ 437.13746 194.8
[M+H-H2O]+ 381.17156 178.9
[M+HCOO]- 443.17250 205.7
[M+CH3COO]- 457.18815 202.6
[M+Na-2H]- 419.14897 197.0
[M]+ 398.17375 188.4
[M]- 398.17485 188.4
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.