CID 6477064

Nsc630603

Structural Information

Molecular Formula
C22H18Cl3NO3
SMILES
C1/C(=C\C2=CC=CC=C2)/C(=O)/C(=C\C3=CC=CC=C3)/CN1C(=O)OCC(Cl)(Cl)Cl
InChI
InChI=1S/C22H18Cl3NO3/c23-22(24,25)15-29-21(28)26-13-18(11-16-7-3-1-4-8-16)20(27)19(14-26)12-17-9-5-2-6-10-17/h1-12H,13-15H2/b18-11-,19-12+
InChIKey
YWMVFXODXHGDTH-VHVWWYSBSA-N
Compound name
2,2,2-trichloroethyl (3Z,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.03522 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.04250 202.1
[M+Na]+ 472.02444 208.7
[M-H]- 448.02794 207.5
[M+NH4]+ 467.06904 210.9
[M+K]+ 487.99838 200.3
[M+H-H2O]+ 432.03248 193.6
[M+HCOO]- 494.03342 203.3
[M+CH3COO]- 508.04907 222.0
[M+Na-2H]- 470.00989 200.8
[M]+ 449.03467 202.9
[M]- 449.03577 203.0
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.