CID 6481270

Chembl20456

Structural Information

Molecular Formula
C18H17N3O3
SMILES
COC1=CC=C(C=C1)C(CC2=CC=C(C=C2)[N+](=O)[O-])N3C=CN=C3
InChI
InChI=1S/C18H17N3O3/c1-24-17-8-4-15(5-9-17)18(20-11-10-19-13-20)12-14-2-6-16(7-3-14)21(22)23/h2-11,13,18H,12H2,1H3
InChIKey
FMEDYFIQUNILSC-UHFFFAOYSA-N
Compound name
1-[1-(4-methoxyphenyl)-2-(4-nitrophenyl)ethyl]imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

323.12698 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.13426 174.9
[M+Na]+ 346.11620 180.1
[M-H]- 322.11970 182.1
[M+NH4]+ 341.16080 186.3
[M+K]+ 362.09014 171.9
[M+H-H2O]+ 306.12424 168.9
[M+HCOO]- 368.12518 197.4
[M+CH3COO]- 382.14083 201.8
[M+Na-2H]- 344.10165 179.7
[M]+ 323.12643 174.4
[M]- 323.12753 174.4
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.