CID 462641

Chembl313898

Structural Information

Molecular Formula

C₁₀H₁₀N₂O₃S₂

SMILES

C1=CC(=O)N(NC1=O)CC2=CC=C(SS2)CO

InChI

InChI=1S/C10H10N2O3S2/c13-6-8-2-1-7(16-17-8)5-12-10(15)4-3-9(14)11-12/h1-4,13H,5-6H2,(H,11,14)

InChIKey

LTLDERPNQCMEDK-UHFFFAOYSA-N

Compound name

2-[[6-(hydroxymethyl)dithiin-3-yl]methyl]-1H-pyridazine-3,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 270.01328 Da
Monoisotopic Mass: -0.6
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]+	271.02056	152.8
[M+Na]+	293.00250	162.4
[M-H]-	269.00600	154.4
[M+NH4]+	288.04710	166.0
[M+K]+	308.97644	155.2
[M+H-H2O]+	253.01054	146.0
[M+HCOO]-	315.01148	161.9
[M+CH3COO]-	329.02713	187.5
[M+Na-2H]-	290.98795	154.2
[M]+	270.01273	153.4
[M]-	270.01383	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe