CID 492027

Chembl41300

Structural Information

Molecular Formula
C23H21N3O3
SMILES
CC1=NC=C(N1CCOC(C2=CC=CC=C2)C3=CC4=CC=CC=C4C=C3)[N+](=O)[O-]
InChI
InChI=1S/C23H21N3O3/c1-17-24-16-22(26(27)28)25(17)13-14-29-23(19-8-3-2-4-9-19)21-12-11-18-7-5-6-10-20(18)15-21/h2-12,15-16,23H,13-14H2,1H3
InChIKey
JSLMRAFSQVJGMP-UHFFFAOYSA-N
Compound name
2-methyl-1-[2-[naphthalen-2-yl(phenyl)methoxy]ethyl]-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

387.1583 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.16558 193.3
[M+Na]+ 410.14752 198.8
[M-H]- 386.15102 201.4
[M+NH4]+ 405.19212 202.9
[M+K]+ 426.12146 189.0
[M+H-H2O]+ 370.15556 186.2
[M+HCOO]- 432.15650 214.7
[M+CH3COO]- 446.17215 215.3
[M+Na-2H]- 408.13297 198.4
[M]+ 387.15775 194.6
[M]- 387.15885 194.6
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.