CID 5707079

83516-66-9

Structural Information

Molecular Formula

C₁₃H₁₂N₂O

SMILES

CC1=CC=C(C=C1)/C=C/C2=NNC(=O)C=C2

InChI

InChI=1S/C13H12N2O/c1-10-2-4-11(5-3-10)6-7-12-8-9-13(16)15-14-12/h2-9H,1H3,(H,15,16)/b7-6+

InChIKey

PIAGLTZTUCTOFR-VOTSOKGWSA-N

Compound name

3-[(E)-2-(4-methylphenyl)ethenyl]-1H-pyridazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 212.09496 Da
Monoisotopic Mass: 2.0
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]+	213.10224	146.6
[M+Na]+	235.08418	155.8
[M-H]-	211.08768	149.6
[M+NH4]+	230.12878	162.0
[M+K]+	251.05812	150.1
[M+H-H2O]+	195.09222	138.3
[M+HCOO]-	257.09316	167.7
[M+CH3COO]-	271.10881	183.9
[M+Na-2H]-	233.06963	153.4
[M]+	212.09441	145.2
[M]-	212.09551	145.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.