CID 5351377

Nsc638646

Structural Information

Molecular Formula
C26H24Cl4N2O3
SMILES
C1COCCN1CCC(=O)N2C/C(=C\C3=CC(=C(C=C3)Cl)Cl)/C(=O)/C(=C\C4=CC(=C(C=C4)Cl)Cl)/C2
InChI
InChI=1S/C26H24Cl4N2O3/c27-21-3-1-17(13-23(21)29)11-19-15-32(25(33)5-6-31-7-9-35-10-8-31)16-20(26(19)34)12-18-2-4-22(28)24(30)14-18/h1-4,11-14H,5-10,15-16H2/b19-11-,20-12+
InChIKey
NPBPZFGWDSSVAN-UHWBUFEVSA-N
Compound name
(3Z,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(3-morpholin-4-ylpropanoyl)piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.0541 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.06138 227.2
[M+Na]+ 575.04332 232.4
[M-H]- 551.04682 231.9
[M+NH4]+ 570.08792 229.1
[M+K]+ 591.01726 225.1
[M+H-H2O]+ 535.05136 215.8
[M+HCOO]- 597.05230 217.8
[M+CH3COO]- 611.06795 230.4
[M+Na-2H]- 573.02877 218.7
[M]+ 552.05355 225.4
[M]- 552.05465 225.4
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.