CID 69502158

1547135-70-5

Structural Information

Molecular Formula

C₆H₈N₂O₄S

SMILES

CN1C(=CC(=N1)C(=O)O)S(=O)(=O)C

InChI

InChI=1S/C6H8N2O4S/c1-8-5(13(2,11)12)3-4(7-8)6(9)10/h3H,1-2H3,(H,9,10)

InChIKey

AEMYVNNPAZXPAH-UHFFFAOYSA-N

Compound name

1-methyl-5-methylsulfonylpyrazole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 204.02048 Da
Monoisotopic Mass: -0.3
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]+	205.02776	139.8
[M+Na]+	227.00970	150.4
[M-H]-	203.01320	140.8
[M+NH4]+	222.05430	158.1
[M+K]+	242.98364	148.6
[M+H-H2O]+	187.01774	134.5
[M+HCOO]-	249.01868	155.5
[M+CH3COO]-	263.03433	178.2
[M+Na-2H]-	224.99515	141.7
[M]+	204.01993	143.9
[M]-	204.02103	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe