CID 492022

Chembl288543

Structural Information

Molecular Formula
C20H21N3O4
SMILES
CC1=NC=C(N1CCOC(C2=CC=CC=C2)C3=CC=C(C=C3)OC)[N+](=O)[O-]
InChI
InChI=1S/C20H21N3O4/c1-15-21-14-19(23(24)25)22(15)12-13-27-20(16-6-4-3-5-7-16)17-8-10-18(26-2)11-9-17/h3-11,14,20H,12-13H2,1-2H3
InChIKey
HAINJKODIXQCAK-UHFFFAOYSA-N
Compound name
1-[2-[(4-methoxyphenyl)-phenylmethoxy]ethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

367.1532 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16048 187.3
[M+Na]+ 390.14242 192.2
[M-H]- 366.14592 194.6
[M+NH4]+ 385.18702 197.1
[M+K]+ 406.11636 184.3
[M+H-H2O]+ 350.15046 180.9
[M+HCOO]- 412.15140 209.2
[M+CH3COO]- 426.16705 210.8
[M+Na-2H]- 388.12787 190.6
[M]+ 367.15265 189.1
[M]- 367.15375 189.1
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.