CID 6477062

Nsc630600

Structural Information

Molecular Formula
C21H16Cl3NO2
SMILES
C1/C(=C\C2=CC=CC=C2)/C(=O)/C(=C\C3=CC=CC=C3)/CN1C(=O)C(Cl)(Cl)Cl
InChI
InChI=1S/C21H16Cl3NO2/c22-21(23,24)20(27)25-13-17(11-15-7-3-1-4-8-15)19(26)18(14-25)12-16-9-5-2-6-10-16/h1-12H,13-14H2/b17-11-,18-12+
InChIKey
WGLNDYWITCIUGN-MJZABRMRSA-N
Compound name
(3Z,5E)-3,5-dibenzylidene-1-(2,2,2-trichloroacetyl)piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.02466 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.03194 195.4
[M+Na]+ 442.01388 202.4
[M-H]- 418.01738 200.8
[M+NH4]+ 437.05848 205.3
[M+K]+ 457.98782 193.5
[M+H-H2O]+ 402.02192 187.1
[M+HCOO]- 464.02286 196.7
[M+CH3COO]- 478.03851 217.8
[M+Na-2H]- 439.99933 194.3
[M]+ 419.02411 194.5
[M]- 419.02521 194.5
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.