CID 3161253

732291-88-2

Structural Information

Molecular Formula

C₉H₁₂N₂O₅S

SMILES

C1CS(=O)(=O)CC1N2C(=O)CCC(=N2)C(=O)O

InChI

InChI=1S/C9H12N2O5S/c12-8-2-1-7(9(13)14)10-11(8)6-3-4-17(15,16)5-6/h6H,1-5H2,(H,13,14)

InChIKey

MFBQOHXMMCTIFD-UHFFFAOYSA-N

Compound name

1-(1,1-dioxothiolan-3-yl)-6-oxo-4,5-dihydropyridazine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 260.0467 Da
Monoisotopic Mass: -1.3
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]+	261.053976	152.4
[M+Na]+	283.035918	160.5
[M-H]-	259.039424	155.3
[M+NH4]+	278.080523	169.8
[M+K]+	299.009858	158.2
[M+H-H2O]+	243.043960	146.8
[M+HCOO]-	305.044901	165.0
[M+CH3COO]-	319.060551	186.4
[M+Na-2H]-	281.021366	152.1
[M]+	260.04615142	151.9
[M]-	260.04724858	151.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.