CID 21836290

3-chloro-6-methanesulfonylpyridine-2-carboxylic acid

Structural Information

Molecular Formula
C7H6ClNO4S
SMILES
CS(=O)(=O)C1=NC(=C(C=C1)Cl)C(=O)O
InChI
InChI=1S/C7H6ClNO4S/c1-14(12,13)5-3-2-4(8)6(9-5)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey
YWVVSDPNGWZBJN-UHFFFAOYSA-N
Compound name
3-chloro-6-methylsulfonylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

234.97061 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.977886 141.1
[M+Na]+ 257.959828 151.9
[M-H]- 233.963334 143.4
[M+NH4]+ 253.004433 158.6
[M+K]+ 273.933768 147.9
[M+H-H2O]+ 217.967870 136.8
[M+HCOO]- 279.968811 152.6
[M+CH3COO]- 293.984461 182.2
[M+Na-2H]- 255.945276 144.9
[M]+ 234.97006142 146.2
[M]- 234.97115858 146.2
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