CID 514893

3-pyridinesulfonic acid, 6-(3,4-dichlorophenoxy)-

Structural Information

Molecular Formula
C11H7Cl2NO4S
SMILES
C1=CC(=C(C=C1OC2=NC=C(C=C2)S(=O)(=O)O)Cl)Cl
InChI
InChI=1S/C11H7Cl2NO4S/c12-9-3-1-7(5-10(9)13)18-11-4-2-8(6-14-11)19(15,16)17/h1-6H,(H,15,16,17)
InChIKey
LZMFWYIRBNUPOE-UHFFFAOYSA-N
Compound name
6-(3,4-dichlorophenoxy)pyridine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

318.9473 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.95458 160.0
[M+Na]+ 341.93652 171.5
[M-H]- 317.94002 165.0
[M+NH4]+ 336.98112 174.5
[M+K]+ 357.91046 165.5
[M+H-H2O]+ 301.94456 154.8
[M+HCOO]- 363.94550 167.5
[M+CH3COO]- 377.96115 195.8
[M+Na-2H]- 339.92197 164.2
[M]+ 318.94675 166.8
[M]- 318.94785 166.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.