CID 3821901

3-(3-methyl-5-oxo-4,5-dihydro-1h-pyrazol-1-yl)-1lambda6-thiolane-1,1-dione

Structural Information

Molecular Formula
C8H12N2O3S
SMILES
CC1=NN(C(=O)C1)C2CCS(=O)(=O)C2
InChI
InChI=1S/C8H12N2O3S/c1-6-4-8(11)10(9-6)7-2-3-14(12,13)5-7/h7H,2-5H2,1H3
InChIKey
RXNSNOWZALAJQI-UHFFFAOYSA-N
Compound name
2-(1,1-dioxothiolan-3-yl)-5-methyl-4H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

216.05687 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.06415 143.3
[M+Na]+ 239.04609 154.0
[M-H]- 215.04959 148.5
[M+NH4]+ 234.09069 165.6
[M+K]+ 255.02003 152.0
[M+H-H2O]+ 199.05413 138.3
[M+HCOO]- 261.05507 160.5
[M+CH3COO]- 275.07072 181.3
[M+Na-2H]- 237.03154 142.8
[M]+ 216.05632 145.0
[M]- 216.05742 145.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe