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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05398 152.4
[M+Na]+ 283.03592 160.5
[M-H]- 259.03942 155.3
[M+NH4]+ 278.08052 169.8
[M+K]+ 299.00986 158.2
[M+H-H2O]+ 243.04396 146.8
[M+HCOO]- 305.04490 165.0
[M+CH3COO]- 319.06055 186.4
[M+Na-2H]- 281.02137 152.1
[M]+ 260.04615 151.9
[M]- 260.04725 151.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.