CID 55279599

Methyl 5-(chlorosulfonyl)pyridine-2-carboxylate

Structural Information

Molecular Formula
C7H6ClNO4S
SMILES
COC(=O)C1=NC=C(C=C1)S(=O)(=O)Cl
InChI
InChI=1S/C7H6ClNO4S/c1-13-7(10)6-3-2-5(4-9-6)14(8,11)12/h2-4H,1H3
InChIKey
KNWRLXXUWDOFIN-UHFFFAOYSA-N
Compound name
methyl 5-chlorosulfonylpyridine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

234.97061 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.97789 141.7
[M+Na]+ 257.95983 152.2
[M-H]- 233.96333 145.1
[M+NH4]+ 253.00443 159.7
[M+K]+ 273.93377 149.1
[M+H-H2O]+ 217.96787 136.8
[M+HCOO]- 279.96881 154.8
[M+CH3COO]- 293.98446 182.8
[M+Na-2H]- 255.94528 146.5
[M]+ 234.97006 148.2
[M]- 234.97116 148.2
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