CID 492015

Chembl39021

Structural Information

Molecular Formula
C20H21N3O3
SMILES
CC1=CC(=CC=C1)C(C2=CC=CC=C2)OCCN3C(=NC=C3[N+](=O)[O-])C
InChI
InChI=1S/C20H21N3O3/c1-15-7-6-10-18(13-15)20(17-8-4-3-5-9-17)26-12-11-22-16(2)21-14-19(22)23(24)25/h3-10,13-14,20H,11-12H2,1-2H3
InChIKey
DHGMQDJRQOVYBL-UHFFFAOYSA-N
Compound name
2-methyl-1-[2-[(3-methylphenyl)-phenylmethoxy]ethyl]-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.1583 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.165576 184.5
[M+Na]+ 374.147518 189.6
[M-H]- 350.151024 191.7
[M+NH4]+ 369.192123 195.0
[M+K]+ 390.121458 181.1
[M+H-H2O]+ 334.155560 178.3
[M+HCOO]- 396.156501 206.2
[M+CH3COO]- 410.172151 208.8
[M+Na-2H]- 372.132966 187.5
[M]+ 351.15775142 185.0
[M]- 351.15884858 185.0
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.