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]+ 383.152076 189.0
[M+Na]+ 405.134018 189.9
[M-H]- 381.137524 196.0
[M+NH4]+ 400.178623 197.8
[M+K]+ 421.107958 189.2
[M+H-H2O]+ 365.142060 179.7
[M+HCOO]- 427.143001 200.1
[M+CH3COO]- 441.158651 216.9
[M+Na-2H]- 403.119466 187.9
[M]+ 382.14425142 181.6
[M]- 382.14534858 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.