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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.05398 156.7
[M+Na]+ 283.03592 164.0
[M+NH4]+ 278.08052 162.5
[M+K]+ 299.00986 161.5
[M-H]- 259.03942 154.5
[M+Na-2H]- 281.02137 159.0
[M]+ 260.04615 157.0
[M]- 260.04725 157.0
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.