CID 50989315

1-(2-methanesulfonylphenyl)-1h-pyrazole-4-carboxylic acid

Structural Information

Molecular Formula
C11H10N2O4S
SMILES
CS(=O)(=O)C1=CC=CC=C1N2C=C(C=N2)C(=O)O
InChI
InChI=1S/C11H10N2O4S/c1-18(16,17)10-5-3-2-4-9(10)13-7-8(6-12-13)11(14)15/h2-7H,1H3,(H,14,15)
InChIKey
FEHVIIQOIDBVDY-UHFFFAOYSA-N
Compound name
1-(2-methylsulfonylphenyl)pyrazole-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

266.03613 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 267.043406 156.7
[M+Na]+ 289.025348 166.7
[M-H]- 265.028854 160.8
[M+NH4]+ 284.069953 172.2
[M+K]+ 304.999288 163.1
[M+H-H2O]+ 249.033390 150.0
[M+HCOO]- 311.034331 172.5
[M+CH3COO]- 325.049981 188.9
[M+Na-2H]- 287.010796 158.8
[M]+ 266.03558142 160.2
[M]- 266.03667858 160.2
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