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]+ 366.181226 189.2
[M+Na]+ 388.163168 194.9
[M-H]- 364.166674 196.7
[M+NH4]+ 383.207773 199.5
[M+K]+ 404.137108 186.1
[M+H-H2O]+ 348.171210 183.1
[M+HCOO]- 410.172151 210.7
[M+CH3COO]- 424.187801 212.9
[M+Na-2H]- 386.148616 191.1
[M]+ 365.17340142 190.5
[M]- 365.17449858 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.