CID 514892

99902-97-3

Structural Information

Molecular Formula
C12H9Cl2NO3S
SMILES
CS(=O)(=O)C1=CN=C(C=C1)OC2=CC(=C(C=C2)Cl)Cl
InChI
InChI=1S/C12H9Cl2NO3S/c1-19(16,17)9-3-5-12(15-7-9)18-8-2-4-10(13)11(14)6-8/h2-7H,1H3
InChIKey
OTZXJTPXQYLTDA-UHFFFAOYSA-N
Compound name
2-(3,4-dichlorophenoxy)-5-methylsulfonylpyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

316.96802 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.97530 162.0
[M+Na]+ 339.95724 173.8
[M-H]- 315.96074 168.2
[M+NH4]+ 335.00184 177.4
[M+K]+ 355.93118 167.7
[M+H-H2O]+ 299.96528 156.3
[M+HCOO]- 361.96622 170.4
[M+CH3COO]- 375.98187 199.0
[M+Na-2H]- 337.94269 165.8
[M]+ 316.96747 169.6
[M]- 316.96857 169.6
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.