CID 928446

O-methylaegelenin

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₂

SMILES

COC1=CC=C(C=C1)C2=CN=C(O2)C3=CN=CC=C3

InChI

InChI=1S/C15H12N2O2/c1-18-13-6-4-11(5-7-13)14-10-17-15(19-14)12-3-2-8-16-9-12/h2-10H,1H3

InChIKey

LHPXYPROPRFEQE-UHFFFAOYSA-N

Compound name

5-(4-methoxyphenyl)-2-pyridin-3-yl-1,3-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 152
Patents: 252.08987 Da
Monoisotopic Mass: 2.6
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]+	253.09715	154.7
[M+Na]+	275.07909	164.1
[M-H]-	251.08259	163.1
[M+NH4]+	270.12369	169.2
[M+K]+	291.05303	161.2
[M+H-H2O]+	235.08713	145.4
[M+HCOO]-	297.08807	177.7
[M+CH3COO]-	311.10372	167.8
[M+Na-2H]-	273.06454	161.0
[M]+	252.08932	157.5
[M]-	252.09042	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe