CID 5282440

Ozagrel

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂

SMILES

C1=CC(=CC=C1CN2C=CN=C2)/C=C/C(=O)O

InChI

InChI=1S/C13H12N2O2/c16-13(17)6-5-11-1-3-12(4-2-11)9-15-8-7-14-10-15/h1-8,10H,9H2,(H,16,17)/b6-5+

InChIKey

SHZKQBHERIJWAO-AATRIKPKSA-N

Compound name

(E)-3-[4-(imidazol-1-ylmethyl)phenyl]prop-2-enoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 551
References: 5274
Patents: 228.08987 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	229.09715	152.1
[M+Na]+	251.07909	164.4
[M+NH4]+	246.12369	158.8
[M+K]+	267.05303	159.9
[M-H]-	227.08259	153.4
[M+Na-2H]-	249.06454	158.9
[M]+	228.08932	154.0
[M]-	228.09042	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe