CID 3002800

Chembl91343

Structural Information

Molecular Formula
C22H23ClN2O3
SMILES
COC1=CC=C(C=C1)C(=O)N/C(=C(\C2=CC=CC=C2)/Cl)/C(=O)N3CCCCC3
InChI
InChI=1S/C22H23ClN2O3/c1-28-18-12-10-17(11-13-18)21(26)24-20(19(23)16-8-4-2-5-9-16)22(27)25-14-6-3-7-15-25/h2,4-5,8-13H,3,6-7,14-15H2,1H3,(H,24,26)/b20-19+
InChIKey
RLJHHJUZMDZDJC-FMQUCBEESA-N
Compound name
N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-methoxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

398.1397 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.14698 193.5
[M+Na]+ 421.12892 195.1
[M-H]- 397.13242 199.8
[M+NH4]+ 416.17352 202.1
[M+K]+ 437.10286 189.8
[M+H-H2O]+ 381.13696 183.6
[M+HCOO]- 443.13790 204.6
[M+CH3COO]- 457.15355 220.6
[M+Na-2H]- 419.11437 191.8
[M]+ 398.13915 190.6
[M]- 398.14025 190.6
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.