CID 3012217

Chembl366095

Structural Information

Molecular Formula
C18H17N3O3
SMILES
C1=CC=C(C=C1)C(CCN2C=CN=C2)OC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C18H17N3O3/c22-21(23)16-6-8-17(9-7-16)24-18(15-4-2-1-3-5-15)10-12-20-13-11-19-14-20/h1-9,11,13-14,18H,10,12H2
InChIKey
MWCAASWKRSZOFR-UHFFFAOYSA-N
Compound name
1-[3-(4-nitrophenoxy)-3-phenylpropyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

323.12698 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.134256 174.6
[M+Na]+ 346.116198 178.8
[M-H]- 322.119704 181.5
[M+NH4]+ 341.160803 185.7
[M+K]+ 362.090138 170.7
[M+H-H2O]+ 306.124240 168.3
[M+HCOO]- 368.125181 197.1
[M+CH3COO]- 382.140831 200.7
[M+Na-2H]- 344.101646 180.1
[M]+ 323.12643142 173.7
[M]- 323.12752858 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

literature stripe

Patent stripe

No patent data available for this compound.