CID 12046372

Chembl5277911

Structural Information

Molecular Formula
C28H22ClNO2
SMILES
C\1N(C/C(=C\C2=CC=CC=C2)/C(=O)/C1=C/C3=CC=CC=C3)C(=O)/C=C/C4=CC=C(C=C4)Cl
InChI
InChI=1S/C28H22ClNO2/c29-26-14-11-21(12-15-26)13-16-27(31)30-19-24(17-22-7-3-1-4-8-22)28(32)25(20-30)18-23-9-5-2-6-10-23/h1-18H,19-20H2/b16-13+,24-17+,25-18+
InChIKey
YTZVGCWCEYTHQP-LMHBQWJQSA-N
Compound name
(3E,5E)-3,5-dibenzylidene-1-[(E)-3-(4-chlorophenyl)prop-2-enoyl]piperidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

439.1339 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.14118 210.0
[M+Na]+ 462.12312 215.5
[M-H]- 438.12662 219.5
[M+NH4]+ 457.16772 217.6
[M+K]+ 478.09706 205.1
[M+H-H2O]+ 422.13116 198.0
[M+HCOO]- 484.13210 221.9
[M+CH3COO]- 498.14775 217.1
[M+Na-2H]- 460.10857 207.5
[M]+ 439.13335 206.8
[M]- 439.13445 206.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.