CID 119030941

5-chloro-2-methanesulfonylpyridine-4-carboxylic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.97061 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.97789 141.1
[M+Na]+ 257.95983 151.9
[M-H]- 233.96333 143.4
[M+NH4]+ 253.00443 158.6
[M+K]+ 273.93377 147.9
[M+H-H2O]+ 217.96787 136.8
[M+HCOO]- 279.96881 152.6
[M+CH3COO]- 293.98446 182.2
[M+Na-2H]- 255.94528 144.9
[M]+ 234.97006 146.2
[M]- 234.97116 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

No patent data available for this compound.