CID 492023

Chembl418060

Structural Information

Molecular Formula
C21H23N3O3
SMILES
CC1=CC(=CC(=C1)C(C2=CC=CC=C2)OCCN3C(=NC=C3[N+](=O)[O-])C)C
InChI
InChI=1S/C21H23N3O3/c1-15-11-16(2)13-19(12-15)21(18-7-5-4-6-8-18)27-10-9-23-17(3)22-14-20(23)24(25)26/h4-8,11-14,21H,9-10H2,1-3H3
InChIKey
BJJJSGQJKQBNMT-UHFFFAOYSA-N
Compound name
1-[2-[(3,5-dimethylphenyl)-phenylmethoxy]ethyl]-2-methyl-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

365.17395 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.18123 189.2
[M+Na]+ 388.16317 194.9
[M-H]- 364.16667 196.7
[M+NH4]+ 383.20777 199.5
[M+K]+ 404.13711 186.1
[M+H-H2O]+ 348.17121 183.1
[M+HCOO]- 410.17215 210.7
[M+CH3COO]- 424.18780 212.9
[M+Na-2H]- 386.14862 191.1
[M]+ 365.17340 190.5
[M]- 365.17450 190.5
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.