CID 135964603

Chembl230556

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₂

SMILES

C=CCC1=C(C=CC(=C1)C2=NC=C(C=N2)O)O

InChI

InChI=1S/C13H12N2O2/c1-2-3-9-6-10(4-5-12(9)17)13-14-7-11(16)8-15-13/h2,4-8,16-17H,1,3H2

InChIKey

GJTAFQAKQZNDGA-UHFFFAOYSA-N

Compound name

2-(4-hydroxy-3-prop-2-enylphenyl)pyrimidin-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 228.08987 Da
Monoisotopic Mass: 2.2
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	150.9
[M+Na]+	251.07909	160.2
[M-H]-	227.08259	152.9
[M+NH4]+	246.12369	165.2
[M+K]+	267.05303	154.8
[M+H-H2O]+	211.08713	142.8
[M+HCOO]-	273.08807	170.6
[M+CH3COO]-	287.10372	186.1
[M+Na-2H]-	249.06454	156.5
[M]+	228.08932	150.3
[M]-	228.09042	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe