CID 363655

Nsc628695

Structural Information

Molecular Formula

C₁₆H₁₄N₂O₂S

SMILES

COC1=CC=C(C=C1)C2=NNC(=O)C(=C2)CC3=CC=CS3

InChI

InChI=1S/C16H14N2O2S/c1-20-13-6-4-11(5-7-13)15-10-12(16(19)18-17-15)9-14-3-2-8-21-14/h2-8,10H,9H2,1H3,(H,18,19)

InChIKey

GQXHSRUPIKGHNA-UHFFFAOYSA-N

Compound name

3-(4-methoxyphenyl)-5-(thiophen-2-ylmethyl)-1H-pyridazin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 298.0776 Da
Monoisotopic Mass: 2.9
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]+	299.084876	166.6
[M+Na]+	321.066818	176.8
[M-H]-	297.070324	173.6
[M+NH4]+	316.111423	181.0
[M+K]+	337.040758	170.5
[M+H-H2O]+	281.074860	158.3
[M+HCOO]-	343.075801	184.2
[M+CH3COO]-	357.091451	178.4
[M+Na-2H]-	319.052266	167.8
[M]+	298.07705142	169.5
[M]-	298.07814858	169.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.