CID 125425051

1-(2-methanesulfonylethyl)-5-methyl-1h-pyrazol-3-ol

Structural Information

Molecular Formula
C7H12N2O3S
SMILES
CC1=CC(=O)NN1CCS(=O)(=O)C
InChI
InChI=1S/C7H12N2O3S/c1-6-5-7(10)8-9(6)3-4-13(2,11)12/h5H,3-4H2,1-2H3,(H,8,10)
InChIKey
RQRZRHWHEDWNKF-UHFFFAOYSA-N
Compound name
3-methyl-2-(2-methylsulfonylethyl)-1H-pyrazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

204.05687 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.06415 145.3
[M+Na]+ 227.04609 155.0
[M+NH4]+ 222.09069 150.9
[M+K]+ 243.02003 151.1
[M-H]- 203.04959 142.9
[M+Na-2H]- 225.03154 147.5
[M]+ 204.05632 146.1
[M]- 204.05742 146.1
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

No patent data available for this compound.