CID 53606

N-((4-phenoxybenzoyl)methyl)imidazole hydrochloride hydrate

Structural Information

Molecular Formula
C17H16N2O2
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)C(CN3C=CN=C3)O
InChI
InChI=1S/C17H16N2O2/c20-17(12-19-11-10-18-13-19)14-6-8-16(9-7-14)21-15-4-2-1-3-5-15/h1-11,13,17,20H,12H2
InChIKey
JGJOCYKOFLNFKC-UHFFFAOYSA-N
Compound name
2-imidazol-1-yl-1-(4-phenoxyphenyl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

280.1212 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.128476 163.8
[M+Na]+ 303.110418 170.2
[M-H]- 279.113924 169.5
[M+NH4]+ 298.155023 177.2
[M+K]+ 319.084358 165.5
[M+H-H2O]+ 263.118460 153.9
[M+HCOO]- 325.119401 184.5
[M+CH3COO]- 339.135051 174.7
[M+Na-2H]- 301.095866 167.6
[M]+ 280.12065142 163.7
[M]- 280.12174858 163.7
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

patents stripe