CID 1811481

1-benzyl-3,5-bis(2,6-dichlorobenzylidene)-4-piperidinone

Structural Information

Molecular Formula
C26H19Cl4NO
SMILES
C\1N(C/C(=C\C2=C(C=CC=C2Cl)Cl)/C(=O)/C1=C/C3=C(C=CC=C3Cl)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C26H19Cl4NO/c27-22-8-4-9-23(28)20(22)12-18-15-31(14-17-6-2-1-3-7-17)16-19(26(18)32)13-21-24(29)10-5-11-25(21)30/h1-13H,14-16H2/b18-12+,19-13+
InChIKey
OZVYOTZHBNPPOB-KLCVKJMQSA-N
Compound name
(3E,5E)-1-benzyl-3,5-bis[(2,6-dichlorophenyl)methylidene]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

501.02206 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.02934 216.8
[M+Na]+ 524.01128 225.3
[M-H]- 500.01478 222.8
[M+NH4]+ 519.05588 223.6
[M+K]+ 539.98522 215.0
[M+H-H2O]+ 484.01932 206.3
[M+HCOO]- 546.02026 213.9
[M+CH3COO]- 560.03591 222.4
[M+Na-2H]- 521.99673 211.1
[M]+ 501.02151 216.8
[M]- 501.02261 216.8
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.