CID 492024

Chembl290859

Structural Information

Molecular Formula
C19H17F2N3O3
SMILES
CC1=NC=C(N1CCOC(C2=CC=CC=C2)C3=CC(=CC(=C3)F)F)[N+](=O)[O-]
InChI
InChI=1S/C19H17F2N3O3/c1-13-22-12-18(24(25)26)23(13)7-8-27-19(14-5-3-2-4-6-14)15-9-16(20)11-17(21)10-15/h2-6,9-12,19H,7-8H2,1H3
InChIKey
JIXLMIFORIHRSJ-UHFFFAOYSA-N
Compound name
1-[2-[(3,5-difluorophenyl)-phenylmethoxy]ethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

373.1238 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.13108 184.8
[M+Na]+ 396.11302 191.5
[M-H]- 372.11652 189.9
[M+NH4]+ 391.15762 194.7
[M+K]+ 412.08696 182.1
[M+H-H2O]+ 356.12106 177.1
[M+HCOO]- 418.12200 204.8
[M+CH3COO]- 432.13765 212.3
[M+Na-2H]- 394.09847 186.7
[M]+ 373.12325 183.5
[M]- 373.12435 183.5
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.