CID 492026

Chembl289825

Structural Information

Molecular Formula
C19H17Cl2N3O3
SMILES
CC1=NC=C(N1CCOC(C2=CC=CC=C2)C3=CC(=C(C=C3)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C19H17Cl2N3O3/c1-13-22-12-18(24(25)26)23(13)9-10-27-19(14-5-3-2-4-6-14)15-7-8-16(20)17(21)11-15/h2-8,11-12,19H,9-10H2,1H3
InChIKey
JBUPFGZJKWHDBB-UHFFFAOYSA-N
Compound name
1-[2-[(3,4-dichlorophenyl)-phenylmethoxy]ethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

405.0647 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.07198 194.7
[M+Na]+ 428.05392 201.5
[M-H]- 404.05742 200.8
[M+NH4]+ 423.09852 204.4
[M+K]+ 444.02786 191.2
[M+H-H2O]+ 388.06196 189.5
[M+HCOO]- 450.06290 206.7
[M+CH3COO]- 464.07855 214.6
[M+Na-2H]- 426.03937 195.8
[M]+ 405.06415 198.8
[M]- 405.06525 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

literature stripe

Patent stripe

No patent data available for this compound.