CID 5351434

Nsc687849

Structural Information

Molecular Formula
C22H17Cl2NO2
SMILES
C=CC(=O)N1C/C(=C\C2=CC=C(C=C2)Cl)/C(=O)/C(=C/C3=CC=C(C=C3)Cl)/C1
InChI
InChI=1S/C22H17Cl2NO2/c1-2-21(26)25-13-17(11-15-3-7-19(23)8-4-15)22(27)18(14-25)12-16-5-9-20(24)10-6-16/h2-12H,1,13-14H2/b17-11+,18-12+
InChIKey
UANWMDUDDVNHJV-JYFOCSDGSA-N
Compound name
(3E,5E)-3,5-bis[(4-chlorophenyl)methylidene]-1-prop-2-enoylpiperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

397.06363 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.07091 192.6
[M+Na]+ 420.05285 200.9
[M-H]- 396.05635 199.5
[M+NH4]+ 415.09745 203.6
[M+K]+ 436.02679 191.2
[M+H-H2O]+ 380.06089 183.8
[M+HCOO]- 442.06183 200.6
[M+CH3COO]- 456.07748 218.2
[M+Na-2H]- 418.03830 189.8
[M]+ 397.06308 192.2
[M]- 397.06418 192.2
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.