CID 3002815

Chembl92473

Structural Information

Molecular Formula
C23H25ClN2O2
SMILES
C1CCCN(CCC1)C(=O)/C(=C(/C2=CC=CC=C2)\Cl)/NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C23H25ClN2O2/c24-20(18-12-6-4-7-13-18)21(25-22(27)19-14-8-5-9-15-19)23(28)26-16-10-2-1-3-11-17-26/h4-9,12-15H,1-3,10-11,16-17H2,(H,25,27)/b21-20+
InChIKey
GSVFXFGFUAMVSR-QZQOTICOSA-N
Compound name
N-[(E)-3-(azocan-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

396.16046 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16774 174.5
[M+Na]+ 419.14968 176.4
[M-H]- 395.15318 177.3
[M+NH4]+ 414.19428 178.5
[M+K]+ 435.12362 174.7
[M+H-H2O]+ 379.15772 169.0
[M+HCOO]- 441.15866 179.1
[M+CH3COO]- 455.17431 238.0
[M+Na-2H]- 417.13513 171.7
[M]+ 396.15991 171.9
[M]- 396.16101 171.9
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.