CID 5279049

Chembl1169413

Structural Information

Molecular Formula
C18H17N3O3
SMILES
C1=CC=C(C=C1)C(C2=CC=CC=C2)OCCN3C=NC=C3[N+](=O)[O-]
InChI
InChI=1S/C18H17N3O3/c22-21(23)17-13-19-14-20(17)11-12-24-18(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,13-14,18H,11-12H2
InChIKey
BGCFGXBONVJUSH-UHFFFAOYSA-N
Compound name
1-(2-benzhydryloxyethyl)-5-nitroimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

323.12698 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13426 174.6
[M+Na]+ 346.11620 178.8
[M-H]- 322.11970 181.5
[M+NH4]+ 341.16080 185.7
[M+K]+ 362.09014 170.7
[M+H-H2O]+ 306.12424 168.3
[M+HCOO]- 368.12518 197.1
[M+CH3COO]- 382.14083 200.7
[M+Na-2H]- 344.10165 180.1
[M]+ 323.12643 173.7
[M]- 323.12753 173.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.