CID 5932272

324561-97-9

Structural Information

Molecular Formula
C22H21ClN4O2
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C/C2=CC=C(C=C2)Cl)/C(=O)NCCCN3C=CN=C3
InChI
InChI=1S/C22H21ClN4O2/c23-19-9-7-17(8-10-19)15-20(26-21(28)18-5-2-1-3-6-18)22(29)25-11-4-13-27-14-12-24-16-27/h1-3,5-10,12,14-16H,4,11,13H2,(H,25,29)(H,26,28)/b20-15+
InChIKey
UIGBWXQTYVCZJA-HMMYKYKNSA-N
Compound name
N-[(E)-1-(4-chlorophenyl)-3-(3-imidazol-1-ylpropylamino)-3-oxoprop-1-en-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

408.1353 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14258 197.7
[M+Na]+ 431.12452 201.6
[M-H]- 407.12802 204.1
[M+NH4]+ 426.16912 206.5
[M+K]+ 447.09846 194.6
[M+H-H2O]+ 391.13256 186.8
[M+HCOO]- 453.13350 214.3
[M+CH3COO]- 467.14915 223.9
[M+Na-2H]- 429.10997 198.1
[M]+ 408.13475 198.8
[M]- 408.13585 198.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.