CID 6480806

(5z)-5-[(2,6-dichlorophenyl)methylene]-3-[2-(2-methyl-5-nitro-imidazol-1-yl)ethyl]-2-phenyl-imidazol-4-one

Structural Information

Molecular Formula
C22H17Cl2N5O3
SMILES
CC1=NC=C(N1CCN2C(=N/C(=C\C3=C(C=CC=C3Cl)Cl)/C2=O)C4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C22H17Cl2N5O3/c1-14-25-13-20(29(31)32)27(14)10-11-28-21(15-6-3-2-4-7-15)26-19(22(28)30)12-16-17(23)8-5-9-18(16)24/h2-9,12-13H,10-11H2,1H3/b19-12-
InChIKey
XRMSZIXTNBXMEU-UNOMPAQXSA-N
Compound name
(5Z)-5-[(2,6-dichlorophenyl)methylidene]-3-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-2-phenylimidazol-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.07083 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.07811 214.9
[M+Na]+ 492.06005 222.9
[M-H]- 468.06355 222.4
[M+NH4]+ 487.10465 221.0
[M+K]+ 508.03399 210.7
[M+H-H2O]+ 452.06809 207.1
[M+HCOO]- 514.06903 224.5
[M+CH3COO]- 528.08468 225.5
[M+Na-2H]- 490.04550 212.0
[M]+ 469.07028 217.3
[M]- 469.07138 217.3
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.