CID 69502158

1-methyl-5-(methylsulfonyl)-1h-pyrazole-3-carboxylic acid

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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.02776 143.4
[M+Na]+ 227.00970 152.4
[M+NH4]+ 222.05430 148.5
[M+K]+ 242.98364 150.2
[M-H]- 203.01320 140.3
[M+Na-2H]- 224.99515 145.2
[M]+ 204.01993 143.8
[M]- 204.02103 143.8
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