CID 4962221

852851-69-5

Structural Information

Molecular Formula

C₉H₁₂N₂O₅S

SMILES

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

InChI

InChI=1S/C9H12N2O5S/c12-8-3-6(4-9(13)14)10-11(8)7-1-2-17(15,16)5-7/h3,7,10H,1-2,4-5H2,(H,13,14)

InChIKey

NVXIIFMTKHSNJC-UHFFFAOYSA-N

Compound name

2-[2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 260.0467 Da
Monoisotopic Mass: -1.0
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]+	261.053976	152.9
[M+Na]+	283.035918	162.5
[M-H]-	259.039424	155.5
[M+NH4]+	278.080523	171.6
[M+K]+	299.009858	159.4
[M+H-H2O]+	243.043960	148.2
[M+HCOO]-	305.044901	167.7
[M+CH3COO]-	319.060551	183.6
[M+Na-2H]-	281.021366	151.6
[M]+	260.04615142	154.2
[M]-	260.04724858	154.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.