CID 492012

Chembl41694

Structural Information

Molecular Formula
C20H21N3O3
SMILES
CC1=CC=CC=C1C(C2=CC=CC=C2)OCCN3C(=NC=C3[N+](=O)[O-])C
InChI
InChI=1S/C20H21N3O3/c1-15-8-6-7-11-18(15)20(17-9-4-3-5-10-17)26-13-12-22-16(2)21-14-19(22)23(24)25/h3-11,14,20H,12-13H2,1-2H3
InChIKey
PSALOWAZZFTTCY-UHFFFAOYSA-N
Compound name
2-methyl-1-[2-[(2-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]+ 352.16558 184.5
[M+Na]+ 374.14752 189.6
[M-H]- 350.15102 191.7
[M+NH4]+ 369.19212 195.0
[M+K]+ 390.12146 181.1
[M+H-H2O]+ 334.15556 178.3
[M+HCOO]- 396.15650 206.2
[M+CH3COO]- 410.17215 208.8
[M+Na-2H]- 372.13297 187.5
[M]+ 351.15775 185.0
[M]- 351.15885 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.