CID 70811743

1368062-67-2

Structural Information

Molecular Formula

C₆H₈N₂O₄S

SMILES

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

InChI

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

InChIKey

QSFOKKLPJXNVLN-UHFFFAOYSA-N

Compound name

1-methyl-3-methylsulfonylpyrazole-5-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]+	205.027756	139.8
[M+Na]+	227.009698	150.4
[M-H]-	203.013204	140.8
[M+NH4]+	222.054303	158.1
[M+K]+	242.983638	148.6
[M+H-H2O]+	187.017740	134.5
[M+HCOO]-	249.018681	155.5
[M+CH3COO]-	263.034331	178.2
[M+Na-2H]-	224.995146	141.7
[M]+	204.01993142	143.9
[M]-	204.02102858	143.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe