CID 3002814

Chembl327341

Structural Information

Molecular Formula
C22H23ClN2O2
SMILES
C1CCCN(CC1)C(=O)/C(=C(/C2=CC=CC=C2)\Cl)/NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C22H23ClN2O2/c23-19(17-11-5-3-6-12-17)20(22(27)25-15-9-1-2-10-16-25)24-21(26)18-13-7-4-8-14-18/h3-8,11-14H,1-2,9-10,15-16H2,(H,24,26)/b20-19+
InChIKey
WWZCBLMZTMBNMQ-FMQUCBEESA-N
Compound name
N-[(E)-3-(azepan-1-yl)-1-chloro-3-oxo-1-phenylprop-1-en-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.1448 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.15208 189.0
[M+Na]+ 405.13402 189.9
[M-H]- 381.13752 196.0
[M+NH4]+ 400.17862 197.8
[M+K]+ 421.10796 189.2
[M+H-H2O]+ 365.14206 179.7
[M+HCOO]- 427.14300 200.1
[M+CH3COO]- 441.15865 216.9
[M+Na-2H]- 403.11947 187.9
[M]+ 382.14425 181.6
[M]- 382.14535 181.6
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.