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]+ 388.165576 193.3
[M+Na]+ 410.147518 198.8
[M-H]- 386.151024 201.4
[M+NH4]+ 405.192123 202.9
[M+K]+ 426.121458 189.0
[M+H-H2O]+ 370.155560 186.2
[M+HCOO]- 432.156501 214.7
[M+CH3COO]- 446.172151 215.3
[M+Na-2H]- 408.132966 198.4
[M]+ 387.15775142 194.6
[M]- 387.15884858 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.