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

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]+	205.064146	142.0
[M+Na]+	227.046088	152.8
[M-H]-	203.049594	142.8
[M+NH4]+	222.090693	160.6
[M+K]+	243.020028	149.7
[M+H-H2O]+	187.054130	136.5
[M+HCOO]-	249.055071	158.3
[M+CH3COO]-	263.070721	178.3
[M+Na-2H]-	225.031536	144.2
[M]+	204.05632142	145.7
[M]-	204.05741858	145.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.