CID 53614

N-((3-phenylbenzoyl)methyl)imidazole hydrochloride hemihydrate

Structural Information

Molecular Formula
C17H14N2O
SMILES
C1=CC=C(C=C1)C2=CC(=CC=C2)C(=O)CN3C=CN=C3
InChI
InChI=1S/C17H14N2O/c20-17(12-19-10-9-18-13-19)16-8-4-7-15(11-16)14-5-2-1-3-6-14/h1-11,13H,12H2
InChIKey
SSFJOYPKUFBQFV-UHFFFAOYSA-N
Compound name
2-imidazol-1-yl-1-(3-phenylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

4
Patents

262.11063 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.11791 159.9
[M+Na]+ 285.09985 167.3
[M-H]- 261.10335 167.0
[M+NH4]+ 280.14445 174.8
[M+K]+ 301.07379 162.2
[M+H-H2O]+ 245.10789 150.0
[M+HCOO]- 307.10883 182.1
[M+CH3COO]- 321.12448 171.7
[M+Na-2H]- 283.08530 164.1
[M]+ 262.11008 159.6
[M]- 262.11118 159.6
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