CID 5280281

1-piperazineacetonitrile, 4-benzoyl-.alpha.-(6-bromo-2-quinolinylcarbonyl)-2-methyl-.

Structural Information

Molecular Formula
C24H21BrN4O2
SMILES
CC1CN(CCN1C(C#N)C(=O)C2=NC3=C(C=C2)C=C(C=C3)Br)C(=O)C4=CC=CC=C4
InChI
InChI=1S/C24H21BrN4O2/c1-16-15-28(24(31)17-5-3-2-4-6-17)11-12-29(16)22(14-26)23(30)21-9-7-18-13-19(25)8-10-20(18)27-21/h2-10,13,16,22H,11-12,15H2,1H3
InChIKey
IEKPTQWVXLKYFV-UHFFFAOYSA-N
Compound name
2-(4-benzoyl-2-methylpiperazin-1-yl)-3-(6-bromoquinolin-2-yl)-3-oxopropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.08478 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.09206 203.6
[M+Na]+ 499.07400 212.6
[M-H]- 475.07750 207.1
[M+NH4]+ 494.11860 209.8
[M+K]+ 515.04794 197.3
[M+H-H2O]+ 459.08204 192.1
[M+HCOO]- 521.08298 212.0
[M+CH3COO]- 535.09863 209.8
[M+Na-2H]- 497.05945 203.1
[M]+ 476.08423 211.6
[M]- 476.08533 211.6
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.