CID 165480171

En300-1114969

Structural Information

Molecular Formula
C10H8ClN3O4S
SMILES
CS(=O)(=O)C1=CN(N=C1)C2=NC(=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C10H8ClN3O4S/c1-19(17,18)6-4-12-14(5-6)8-3-2-7(11)9(13-8)10(15)16/h2-5H,1H3,(H,15,16)
InChIKey
ZRJKHLVZTYEROD-UHFFFAOYSA-N
Compound name
3-chloro-6-(4-methylsulfonylpyrazol-1-yl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.9924 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.99968 161.4
[M+Na]+ 323.98162 173.1
[M-H]- 299.98512 164.7
[M+NH4]+ 319.02622 175.2
[M+K]+ 339.95556 168.2
[M+H-H2O]+ 283.98966 155.0
[M+HCOO]- 345.99060 171.6
[M+CH3COO]- 360.00625 193.8
[M+Na-2H]- 321.96707 162.9
[M]+ 300.99185 167.2
[M]- 300.99295 167.2
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

No patent data available for this compound.